Molecule SMILES: COC1C2CC=CC1O2
Rotational constants A, B, C (GHz): 2.66551, 1.53322, 1.45264
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1024.2083
Zero-point vibrational energy (Hartree): 0.160093
Internal energy at 0 K (Hartree): -422.997699
Internal energy at 298.15 K (Hartree): -422.989842
Enthalpy at 298.15 K (Hartree): -422.988898
Free energy at 298.15 K (Hartree): -423.030141
Heat capacity at 298.15 K (cal/mol K): 30.413
Atomization energy at 0 K (kcal/mol): -1843.8768381631
Atomization energy at 298.15 K (kcal/mol): -1855.833394649
Atomization enthalpy at 298.15 K (kcal/mol): -1866.502302667
Atomization free energy at 298.15 K (kcal/mol): -1714.723563292