Molecule SMILES: CC1C2CC=CC1CO2
Rotational constants A, B, C (GHz): 2.11744, 1.88542, 1.73493
Dipole moment mu (Debye): 1.4285
Isotropic polarizability alpha (Bohr^3): 81.84
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 979.586
Zero-point vibrational energy (Hartree): 0.18558
Internal energy at 0 K (Hartree): -387.112518
Internal energy at 298.15 K (Hartree): -387.104938
Enthalpy at 298.15 K (Hartree): -387.103993
Free energy at 298.15 K (Hartree): -387.143996
Heat capacity at 298.15 K (cal/mol K): 31.108
Atomization energy at 0 K (kcal/mol): -2052.2600268831
Atomization energy at 298.15 K (kcal/mol): -2066.1681363591
Atomization enthalpy at 298.15 K (kcal/mol): -2078.022408878
Atomization free energy at 298.15 K (kcal/mol): -1909.3868952361