Molecule SMILES: C(C=O)C#CC(=O)N
Rotational constants A, B, C (GHz): 6.72129, 0.72735, 0.68206
Dipole moment mu (Debye): 3.817
Isotropic polarizability alpha (Bohr^3): 66.14
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1537.5562
Zero-point vibrational energy (Hartree): 0.092535
Internal energy at 0 K (Hartree): -398.60833
Internal energy at 298.15 K (Hartree): -398.599143
Enthalpy at 298.15 K (Hartree): -398.598199
Free energy at 298.15 K (Hartree): -398.644761
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1355.4734057741
Atomization energy at 298.15 K (kcal/mol): -1361.262803808
Atomization enthalpy at 298.15 K (kcal/mol): -1368.374363305
Atomization free energy at 298.15 K (kcal/mol): -1271.06968022