Molecule SMILES: O=CC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.15564, 1.51005, 1.26602
Dipole moment mu (Debye): 2.828
Isotropic polarizability alpha (Bohr^3): 78.66
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1034.9827
Zero-point vibrational energy (Hartree): 0.16092
Internal energy at 0 K (Hartree): -385.883942
Internal energy at 298.15 K (Hartree): -385.876585
Enthalpy at 298.15 K (Hartree): -385.875641
Free energy at 298.15 K (Hartree): -385.915805
Heat capacity at 298.15 K (cal/mol K): 29.381
Atomization energy at 0 K (kcal/mol): -1909.169149613
Atomization energy at 298.15 K (kcal/mol): -1921.440088108
Atomization enthalpy at 298.15 K (kcal/mol): -1932.108996126
Atomization free energy at 298.15 K (kcal/mol): -1779.9085707031