Molecule SMILES: CC1=C(C)C(O)C2CC12
Rotational constants A, B, C (GHz): 2.0782, 1.80487, 1.09149
Dipole moment mu (Debye): 1.7328
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2389
Electronic spatial extent r2 (Bohr^2): 1171.3606
Zero-point vibrational energy (Hartree): 0.181981
Internal energy at 0 K (Hartree): -387.099076
Internal energy at 298.15 K (Hartree): -387.089801
Enthalpy at 298.15 K (Hartree): -387.088857
Free energy at 298.15 K (Hartree): -387.132579
Heat capacity at 298.15 K (cal/mol K): 35.549
Atomization energy at 0 K (kcal/mol): -2043.8250509051
Atomization energy at 298.15 K (kcal/mol): -2056.6695326261
Atomization enthalpy at 298.15 K (kcal/mol): -2068.524432654
Atomization free energy at 298.15 K (kcal/mol): -1902.2226249831