Molecule SMILES: CC12CC=C3CC(O1)C23
Rotational constants A, B, C (GHz): 2.99297, 1.95176, 1.47728
Dipole moment mu (Debye): 1.0143
Isotropic polarizability alpha (Bohr^3): 80.9
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 938.4981
Zero-point vibrational energy (Hartree): 0.159899
Internal energy at 0 K (Hartree): -385.834945
Internal energy at 298.15 K (Hartree): -385.827826
Enthalpy at 298.15 K (Hartree): -385.826882
Free energy at 298.15 K (Hartree): -385.865802
Heat capacity at 298.15 K (cal/mol K): 29.837
Atomization energy at 0 K (kcal/mol): -1878.4230911401
Atomization energy at 298.15 K (kcal/mol): -1890.8433767771
Atomization enthalpy at 298.15 K (kcal/mol): -1901.512284795
Atomization free energy at 298.15 K (kcal/mol): -1748.531238176