Molecule SMILES: CC(=O)N1CC1C=O
Rotational constants A, B, C (GHz): 3.15382, 1.87645, 1.54933
Dipole moment mu (Debye): 3.7111
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.047
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 867.1254
Zero-point vibrational energy (Hartree): 0.116329
Internal energy at 0 K (Hartree): -399.807095
Internal energy at 298.15 K (Hartree): -399.798753
Enthalpy at 298.15 K (Hartree): -399.797809
Free energy at 298.15 K (Hartree): -399.840496
Heat capacity at 298.15 K (cal/mol K): 28.551
Atomization energy at 0 K (kcal/mol): -1479.857612245
Atomization energy at 298.15 K (kcal/mol): -1487.954360872
Atomization enthalpy at 298.15 K (kcal/mol): -1496.251912379
Atomization free energy at 298.15 K (kcal/mol): -1380.181572649