Molecule SMILES: O=CC1CCN2CC2C1
Rotational constants A, B, C (GHz): 3.71836, 1.06898, 0.92234
Dipole moment mu (Debye): 2.2837
Isotropic polarizability alpha (Bohr^3): 79.49
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1281.9865
Zero-point vibrational energy (Hartree): 0.172361
Internal energy at 0 K (Hartree): -403.138105
Internal energy at 298.15 K (Hartree): -403.129881
Enthalpy at 298.15 K (Hartree): -403.128937
Free energy at 298.15 K (Hartree): -403.171508
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1919.711928322
Atomization energy at 298.15 K (kcal/mol): -1932.3267417491
Atomization enthalpy at 298.15 K (kcal/mol): -1943.588645772
Atomization free energy at 298.15 K (kcal/mol): -1784.4241254671