Molecule SMILES: Cc1ccc(c(n1)C)O
Rotational constants A, B, C (GHz): 3.00591, 1.36926, 0.95187
Dipole moment mu (Debye): 0.8008
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 1228.0109
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -402.026958
Internal energy at 298.15 K (Hartree): -402.018082
Enthalpy at 298.15 K (Hartree): -402.017137
Free energy at 298.15 K (Hartree): -402.060732
Heat capacity at 298.15 K (cal/mol K): 32.985
Atomization energy at 0 K (kcal/mol): -1850.308805413
Atomization energy at 298.15 K (kcal/mol): -1860.7373774841
Atomization enthalpy at 298.15 K (kcal/mol): -1870.812661988
Atomization free energy at 298.15 K (kcal/mol): -1728.624770169