Molecule SMILES: Cc1cccc(n1)O
Rotational constants A, B, C (GHz): 3.61083, 1.95939, 1.28019
Dipole moment mu (Debye): 1.1045
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 916.0034
Zero-point vibrational energy (Hartree): 0.120727
Internal energy at 0 K (Hartree): -362.745829
Internal energy at 298.15 K (Hartree): -362.738874
Enthalpy at 298.15 K (Hartree): -362.73793
Free energy at 298.15 K (Hartree): -362.777138
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1578.0884986141
Atomization energy at 298.15 K (kcal/mol): -1587.0562297331
Atomization enthalpy at 298.15 K (kcal/mol): -1595.35378124
Atomization free energy at 298.15 K (kcal/mol): -1477.3557338621