Molecule SMILES: CC12CC(C)(O1)C=CC2
Rotational constants A, B, C (GHz): 2.54693, 1.79398, 1.27634
Dipole moment mu (Debye): 1.4946
Isotropic polarizability alpha (Bohr^3): 83.0
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1072.5335
Zero-point vibrational energy (Hartree): 0.182098
Internal energy at 0 K (Hartree): -387.098046
Internal energy at 298.15 K (Hartree): -387.089714
Enthalpy at 298.15 K (Hartree): -387.08877
Free energy at 298.15 K (Hartree): -387.130007
Heat capacity at 298.15 K (cal/mol K): 34.121
Atomization energy at 0 K (kcal/mol): -2043.1787166351
Atomization energy at 298.15 K (kcal/mol): -2056.6149393431
Atomization enthalpy at 298.15 K (kcal/mol): -2068.469839371
Atomization free energy at 298.15 K (kcal/mol): -1900.608671835