Molecule SMILES: C(CC(=O)N)C#CC=O
Rotational constants A, B, C (GHz): 7.56706, 0.47392, 0.45216
Dipole moment mu (Debye): 5.7496
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0585
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 2247.3347
Zero-point vibrational energy (Hartree): 0.121236
Internal energy at 0 K (Hartree): -437.901318
Internal energy at 298.15 K (Hartree): -437.890757
Enthalpy at 298.15 K (Hartree): -437.889812
Free energy at 298.15 K (Hartree): -437.940353
Heat capacity at 298.15 K (cal/mol K): 34.277
Atomization energy at 0 K (kcal/mol): -1635.135341804
Atomization energy at 298.15 K (kcal/mol): -1642.7288282131
Atomization enthalpy at 298.15 K (kcal/mol): -1651.618120707
Atomization free energy at 298.15 K (kcal/mol): -1529.8675695091