Molecule SMILES: CN1C(=O)CC11CC1O
Rotational constants A, B, C (GHz): 2.9054, 1.30189, 1.06197
Dipole moment mu (Debye): 4.8274
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1160.7773
Zero-point vibrational energy (Hartree): 0.146152
Internal energy at 0 K (Hartree): -439.081582
Internal energy at 298.15 K (Hartree): -439.072489
Enthalpy at 298.15 K (Hartree): -439.071545
Free energy at 298.15 K (Hartree): -439.115412
Heat capacity at 298.15 K (cal/mol K): 33.41
Atomization energy at 0 K (kcal/mol): -1747.9100042661
Atomization energy at 298.15 K (kcal/mol): -1758.201779375
Atomization enthalpy at 298.15 K (kcal/mol): -1768.277691388
Atomization free energy at 298.15 K (kcal/mol): -1626.005085854