Molecule SMILES: CC1N(CC=O)CC1=O
Rotational constants A, B, C (GHz): 3.52054, 0.87901, 0.74265
Dipole moment mu (Debye): 1.8225
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2099
Electronic spatial extent r2 (Bohr^2): 1483.2615
Zero-point vibrational energy (Hartree): 0.143965
Internal energy at 0 K (Hartree): -439.082701
Internal energy at 298.15 K (Hartree): -439.073171
Enthalpy at 298.15 K (Hartree): -439.072227
Free energy at 298.15 K (Hartree): -439.118207
Heat capacity at 298.15 K (cal/mol K): 33.295
Atomization energy at 0 K (kcal/mol): -1748.612186837
Atomization energy at 298.15 K (kcal/mol): -1758.629740513
Atomization enthalpy at 298.15 K (kcal/mol): -1768.705652526
Atomization free energy at 298.15 K (kcal/mol): -1627.758973509