Molecule SMILES: CC1CC1C1=CC=CO1
Rotational constants A, B, C (GHz): 3.62005, 1.14437, 1.05247
Dipole moment mu (Debye): 0.4377
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2031
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1219.9638
Zero-point vibrational energy (Hartree): 0.160283
Internal energy at 0 K (Hartree): -385.912489
Internal energy at 298.15 K (Hartree): -385.904324
Enthalpy at 298.15 K (Hartree): -385.903379
Free energy at 298.15 K (Hartree): -385.945635
Heat capacity at 298.15 K (cal/mol K): 31.361
Atomization energy at 0 K (kcal/mol): -1927.0826490361
Atomization energy at 298.15 K (kcal/mol): -1938.8465602591
Atomization enthalpy at 298.15 K (kcal/mol): -1949.514840768
Atomization free energy at 298.15 K (kcal/mol): -1798.6271641731