Molecule SMILES: OC1CC1C1(CN1)C=O
Rotational constants A, B, C (GHz): 2.31678, 1.37439, 1.16213
Dipole moment mu (Debye): 1.8186
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1135.8447
Zero-point vibrational energy (Hartree): 0.146449
Internal energy at 0 K (Hartree): -439.043442
Internal energy at 298.15 K (Hartree): -439.034674
Enthalpy at 298.15 K (Hartree): -439.033729
Free energy at 298.15 K (Hartree): -439.077311
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1723.9768110061
Atomization energy at 298.15 K (kcal/mol): -1734.47252654
Atomization enthalpy at 298.15 K (kcal/mol): -1744.547811044
Atomization free energy at 298.15 K (kcal/mol): -1602.0963654451