Molecule SMILES: O=CC1CC1C1CC1
Rotational constants A, B, C (GHz): 3.80814, 1.25191, 1.03071
Dipole moment mu (Debye): 3.3121
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1151.3541
Zero-point vibrational energy (Hartree): 0.153143
Internal energy at 0 K (Hartree): -347.787455
Internal energy at 298.15 K (Hartree): -347.779442
Enthalpy at 298.15 K (Hartree): -347.778498
Free energy at 298.15 K (Hartree): -347.820533
Heat capacity at 298.15 K (cal/mol K): 29.618
Atomization energy at 0 K (kcal/mol): -1752.4707396781
Atomization energy at 298.15 K (kcal/mol): -1763.440852016
Atomization enthalpy at 298.15 K (kcal/mol): -1773.517391538
Atomization free energy at 298.15 K (kcal/mol): -1633.099702608