Molecule SMILES: CN1C(CC1=O)C1CO1
Rotational constants A, B, C (GHz): 3.41259, 1.07241, 0.86517
Dipole moment mu (Debye): 3.3617
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1312.2999
Zero-point vibrational energy (Hartree): 0.146739
Internal energy at 0 K (Hartree): -439.082549
Internal energy at 298.15 K (Hartree): -439.073591
Enthalpy at 298.15 K (Hartree): -439.072646
Free energy at 298.15 K (Hartree): -439.117088
Heat capacity at 298.15 K (cal/mol K): 31.721
Atomization energy at 0 K (kcal/mol): -1748.516805469
Atomization energy at 298.15 K (kcal/mol): -1758.8932942931
Atomization enthalpy at 298.15 K (kcal/mol): -1768.968578797
Atomization free energy at 298.15 K (kcal/mol): -1627.056790938