Molecule SMILES: CNC(=O)CC1CC1O
Rotational constants A, B, C (GHz): 3.91052, 0.75374, 0.70582
Dipole moment mu (Debye): 3.3096
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1658.1829
Zero-point vibrational energy (Hartree): 0.169365
Internal energy at 0 K (Hartree): -440.297554
Internal energy at 298.15 K (Hartree): -440.287173
Enthalpy at 298.15 K (Hartree): -440.286229
Free energy at 298.15 K (Hartree): -440.334845
Heat capacity at 298.15 K (cal/mol K): 36.451
Atomization energy at 0 K (kcal/mol): -1883.0917581
Atomization energy at 298.15 K (kcal/mol): -1894.352407105
Atomization enthalpy at 298.15 K (kcal/mol): -1905.614311128
Atomization free energy at 298.15 K (kcal/mol): -1749.987686565