Molecule SMILES: CC1=CC2CC1C2(C)O
Rotational constants A, B, C (GHz): 2.79657, 1.47277, 1.29927
Dipole moment mu (Debye): 1.4684
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1103.7238
Zero-point vibrational energy (Hartree): 0.182268
Internal energy at 0 K (Hartree): -387.070697
Internal energy at 298.15 K (Hartree): -387.062162
Enthalpy at 298.15 K (Hartree): -387.061218
Free energy at 298.15 K (Hartree): -387.103084
Heat capacity at 298.15 K (cal/mol K): 34.618
Atomization energy at 0 K (kcal/mol): -2026.0169729941
Atomization energy at 298.15 K (kcal/mol): -2039.3258113751
Atomization enthalpy at 298.15 K (kcal/mol): -2051.180711403
Atomization free energy at 298.15 K (kcal/mol): -1883.7142470281