Molecule SMILES: CC1C(C=O)N1CC=O
Rotational constants A, B, C (GHz): 2.46002, 1.11463, 0.9628
Dipole moment mu (Debye): 4.1765
Isotropic polarizability alpha (Bohr^3): 74.97
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1290.6278
Zero-point vibrational energy (Hartree): 0.143993
Internal energy at 0 K (Hartree): -439.066458
Internal energy at 298.15 K (Hartree): -439.056796
Enthalpy at 298.15 K (Hartree): -439.055851
Free energy at 298.15 K (Hartree): -439.102072
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -1738.4195581501
Atomization energy at 298.15 K (kcal/mol): -1748.3542806381
Atomization enthalpy at 298.15 K (kcal/mol): -1758.4295651421
Atomization free energy at 298.15 K (kcal/mol): -1617.6341157941