Molecule SMILES: O=CN1C2CC1C2=O
Rotational constants A, B, C (GHz): 5.54321, 1.46057, 1.4049
Dipole moment mu (Debye): 2.8933
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2355
Electronic spatial extent r2 (Bohr^2): 865.5145
Zero-point vibrational energy (Hartree): 0.094817
Internal energy at 0 K (Hartree): -398.551043
Internal energy at 298.15 K (Hartree): -398.544442
Enthalpy at 298.15 K (Hartree): -398.543498
Free energy at 298.15 K (Hartree): -398.582129
Heat capacity at 298.15 K (cal/mol K): 24.158
Atomization energy at 0 K (kcal/mol): -1319.525297691
Atomization energy at 298.15 K (kcal/mol): -1326.937433999
Atomization enthalpy at 298.15 K (kcal/mol): -1334.048993496
Atomization free energy at 298.15 K (kcal/mol): -1231.767536532