Molecule SMILES: OC12CC1C1CCC=C21
Rotational constants A, B, C (GHz): 3.5026, 1.38624, 1.16273
Dipole moment mu (Debye): 1.3287
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1096.9343
Zero-point vibrational energy (Hartree): 0.160194
Internal energy at 0 K (Hartree): -385.840747
Internal energy at 298.15 K (Hartree): -385.833132
Enthalpy at 298.15 K (Hartree): -385.832188
Free energy at 298.15 K (Hartree): -385.872413
Heat capacity at 298.15 K (cal/mol K): 30.953
Atomization energy at 0 K (kcal/mol): -1882.0638983581
Atomization energy at 298.15 K (kcal/mol): -1894.172939531
Atomization enthalpy at 298.15 K (kcal/mol): -1904.841847549
Atomization free energy at 298.15 K (kcal/mol): -1752.679700175