Molecule SMILES: OC1CN2CCC2C1=O
Rotational constants A, B, C (GHz): 2.34881, 1.80646, 1.37517
Dipole moment mu (Debye): 0.6959
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2174
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 992.4116
Zero-point vibrational energy (Hartree): 0.148952
Internal energy at 0 K (Hartree): -439.075623
Internal energy at 298.15 K (Hartree): -439.067822
Enthalpy at 298.15 K (Hartree): -439.066877
Free energy at 298.15 K (Hartree): -439.108304
Heat capacity at 298.15 K (cal/mol K): 29.972
Atomization energy at 0 K (kcal/mol): -1744.1706781351
Atomization energy at 298.15 K (kcal/mol): -1755.273194872
Atomization enthalpy at 298.15 K (kcal/mol): -1765.348479376
Atomization free energy at 298.15 K (kcal/mol): -1621.544751882