Molecule SMILES: O=CC1CCC=CC=C1
Rotational constants A, B, C (GHz): 3.27873, 1.12491, 0.89282
Dipole moment mu (Debye): 2.7179
Isotropic polarizability alpha (Bohr^3): 86.59
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.184
Electronic spatial extent r2 (Bohr^2): 1293.6013
Zero-point vibrational energy (Hartree): 0.160257
Internal energy at 0 K (Hartree): -385.911509
Internal energy at 298.15 K (Hartree): -385.903069
Enthalpy at 298.15 K (Hartree): -385.902125
Free energy at 298.15 K (Hartree): -385.945716
Heat capacity at 298.15 K (cal/mol K): 31.381
Atomization energy at 0 K (kcal/mol): -1926.4676902161
Atomization energy at 298.15 K (kcal/mol): -1938.0590364641
Atomization enthalpy at 298.15 K (kcal/mol): -1948.727944482
Atomization free energy at 298.15 K (kcal/mol): -1798.677992402