Molecule SMILES: CC12CC3(O)C(C=C1)C23
Rotational constants A, B, C (GHz): 2.76388, 1.72827, 1.32038
Dipole moment mu (Debye): 1.006
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2109
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1014.7915
Zero-point vibrational energy (Hartree): 0.159219
Internal energy at 0 K (Hartree): -385.86257
Internal energy at 298.15 K (Hartree): -385.854822
Enthalpy at 298.15 K (Hartree): -385.853878
Free energy at 298.15 K (Hartree): -385.893998
Heat capacity at 298.15 K (cal/mol K): 32.123
Atomization energy at 0 K (kcal/mol): -1895.7580272651
Atomization energy at 298.15 K (kcal/mol): -1907.7836097411
Atomization enthalpy at 298.15 K (kcal/mol): -1918.452517759
Atomization free energy at 298.15 K (kcal/mol): -1766.2244819401