Molecule SMILES: C1C2CC3C1C=CC3O2
Rotational constants A, B, C (GHz): 2.89726, 2.08777, 1.80557
Dipole moment mu (Debye): 1.5611
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 854.7923
Zero-point vibrational energy (Hartree): 0.164349
Internal energy at 0 K (Hartree): -385.910235
Internal energy at 298.15 K (Hartree): -385.904305
Enthalpy at 298.15 K (Hartree): -385.903361
Free energy at 298.15 K (Hartree): -385.940064
Heat capacity at 298.15 K (cal/mol K): 26.402
Atomization energy at 0 K (kcal/mol): -1925.6682437501
Atomization energy at 298.15 K (kcal/mol): -1938.8346375881
Atomization enthalpy at 298.15 K (kcal/mol): -1949.503545606
Atomization free energy at 298.15 K (kcal/mol): -1795.1313115341