Molecule SMILES: CC12CC(CO1)CC=C2
Rotational constants A, B, C (GHz): 2.60591, 1.79594, 1.45781
Dipole moment mu (Debye): 1.5758
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1008.9558
Zero-point vibrational energy (Hartree): 0.184959
Internal energy at 0 K (Hartree): -387.117211
Internal energy at 298.15 K (Hartree): -387.109586
Enthalpy at 298.15 K (Hartree): -387.108642
Free energy at 298.15 K (Hartree): -387.148683
Heat capacity at 298.15 K (cal/mol K): 31.613
Atomization energy at 0 K (kcal/mol): -2055.20492662
Atomization energy at 298.15 K (kcal/mol): -2069.084798191
Atomization enthalpy at 298.15 K (kcal/mol): -2080.939698219
Atomization free energy at 298.15 K (kcal/mol): -1912.3280299191