Molecule SMILES: CC1C2C3CC2C1(C)O3
Rotational constants A, B, C (GHz): 2.50067, 1.87471, 1.48492
Dipole moment mu (Debye): 1.3714
Isotropic polarizability alpha (Bohr^3): 81.83
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1005.9108
Zero-point vibrational energy (Hartree): 0.183075
Internal energy at 0 K (Hartree): -387.063742
Internal energy at 298.15 K (Hartree): -387.055856
Enthalpy at 298.15 K (Hartree): -387.054912
Free energy at 298.15 K (Hartree): -387.095504
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -2021.6526478991
Atomization energy at 298.15 K (kcal/mol): -2035.3687396211
Atomization enthalpy at 298.15 K (kcal/mol): -2047.223639649
Atomization free energy at 298.15 K (kcal/mol): -1878.9577288081