Molecule SMILES: CC1C2CC=CC1(C)O2
Rotational constants A, B, C (GHz): 2.20878, 1.7833, 1.56193
Dipole moment mu (Debye): 1.6216
Isotropic polarizability alpha (Bohr^3): 82.29
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2398
Electronic spatial extent r2 (Bohr^2): 1026.311
Zero-point vibrational energy (Hartree): 0.182703
Internal energy at 0 K (Hartree): -387.090438
Internal energy at 298.15 K (Hartree): -387.082111
Enthalpy at 298.15 K (Hartree): -387.081167
Free energy at 298.15 K (Hartree): -387.12251
Heat capacity at 298.15 K (cal/mol K): 33.616
Atomization energy at 0 K (kcal/mol): -2038.4046281631
Atomization energy at 298.15 K (kcal/mol): -2051.8439884161
Atomization enthalpy at 298.15 K (kcal/mol): -2063.698888444
Atomization free energy at 298.15 K (kcal/mol): -1895.904236862