Molecule SMILES: CCC12CC1(O)CC=C2
Rotational constants A, B, C (GHz): 2.49821, 1.47587, 1.11584
Dipole moment mu (Debye): 1.2488
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1182.6259
Zero-point vibrational energy (Hartree): 0.181974
Internal energy at 0 K (Hartree): -387.091188
Internal energy at 298.15 K (Hartree): -387.082204
Enthalpy at 298.15 K (Hartree): -387.08126
Free energy at 298.15 K (Hartree): -387.124461
Heat capacity at 298.15 K (cal/mol K): 35.188
Atomization energy at 0 K (kcal/mol): -2038.875259913
Atomization energy at 298.15 K (kcal/mol): -2051.9023467531
Atomization enthalpy at 298.15 K (kcal/mol): -2063.757246781
Atomization free energy at 298.15 K (kcal/mol): -1897.1285069211