Molecule SMILES: CC#CC(=O)CNC=O
Rotational constants A, B, C (GHz): 4.00476, 0.6426, 0.55756
Dipole moment mu (Debye): 4.0706
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1905.2243
Zero-point vibrational energy (Hartree): 0.121229
Internal energy at 0 K (Hartree): -437.904477
Internal energy at 298.15 K (Hartree): -437.894139
Enthalpy at 298.15 K (Hartree): -437.893195
Free energy at 298.15 K (Hartree): -437.943922
Heat capacity at 298.15 K (cal/mol K): 33.549
Atomization energy at 0 K (kcal/mol): -1637.1176427351
Atomization energy at 298.15 K (kcal/mol): -1644.851063651
Atomization enthalpy at 298.15 K (kcal/mol): -1653.740983654
Atomization free energy at 298.15 K (kcal/mol): -1532.10714913