Molecule SMILES: CC12CC(O)(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.20289, 1.51509, 1.39964
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1011.7335
Zero-point vibrational energy (Hartree): 0.158817
Internal energy at 0 K (Hartree): -385.878861
Internal energy at 298.15 K (Hartree): -385.87095
Enthalpy at 298.15 K (Hartree): -385.870006
Free energy at 298.15 K (Hartree): -385.910383
Heat capacity at 298.15 K (cal/mol K): 32.874
Atomization energy at 0 K (kcal/mol): -1905.980776384
Atomization energy at 298.15 K (kcal/mol): -1917.904074893
Atomization enthalpy at 298.15 K (kcal/mol): -1928.572982911
Atomization free energy at 298.15 K (kcal/mol): -1776.5062169051