Molecule SMILES: O=CC1CC2CC2C1
Rotational constants A, B, C (GHz): 4.2404, 1.44643, 1.3742
Dipole moment mu (Debye): 2.9804
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 961.3338
Zero-point vibrational energy (Hartree): 0.15488
Internal energy at 0 K (Hartree): -347.813468
Internal energy at 298.15 K (Hartree): -347.80608
Enthalpy at 298.15 K (Hartree): -347.805136
Free energy at 298.15 K (Hartree): -347.845836
Heat capacity at 298.15 K (cal/mol K): 27.745
Atomization energy at 0 K (kcal/mol): -1768.794131295
Atomization energy at 298.15 K (kcal/mol): -1780.1564367581
Atomization enthalpy at 298.15 K (kcal/mol): -1790.23297628
Atomization free energy at 298.15 K (kcal/mol): -1648.977562835