Molecule SMILES: CC12CC(CCC=C1)O2
Rotational constants A, B, C (GHz): 2.73412, 1.70244, 1.29634
Dipole moment mu (Debye): 1.3866
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1062.6134
Zero-point vibrational energy (Hartree): 0.184121
Internal energy at 0 K (Hartree): -387.09133
Internal energy at 298.15 K (Hartree): -387.083389
Enthalpy at 298.15 K (Hartree): -387.082444
Free energy at 298.15 K (Hartree): -387.123147
Heat capacity at 298.15 K (cal/mol K): 32.442
Atomization energy at 0 K (kcal/mol): -2038.9643661911
Atomization energy at 298.15 K (kcal/mol): -2052.6459449181
Atomization enthalpy at 298.15 K (kcal/mol): -2064.500217437
Atomization free energy at 298.15 K (kcal/mol): -1896.3039600951