Molecule SMILES: CC12CC(C1)C(O)C=C2
Rotational constants A, B, C (GHz): 3.27213, 1.37419, 1.21374
Dipole moment mu (Debye): 1.7223
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1114.1188
Zero-point vibrational energy (Hartree): 0.183767
Internal energy at 0 K (Hartree): -387.090385
Internal energy at 298.15 K (Hartree): -387.082232
Enthalpy at 298.15 K (Hartree): -387.081287
Free energy at 298.15 K (Hartree): -387.122324
Heat capacity at 298.15 K (cal/mol K): 33.493
Atomization energy at 0 K (kcal/mol): -2038.3713701861
Atomization energy at 298.15 K (kcal/mol): -2051.9199170051
Atomization enthalpy at 298.15 K (kcal/mol): -2063.774189524
Atomization free energy at 298.15 K (kcal/mol): -1895.7875201881