Molecule SMILES: Cc1nccc(n1)O
Rotational constants A, B, C (GHz): 3.81744, 1.97575, 1.31247
Dipole moment mu (Debye): 0.958
Isotropic polarizability alpha (Bohr^3): 66.32
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 883.7117
Zero-point vibrational energy (Hartree): 0.109035
Internal energy at 0 K (Hartree): -378.801034
Internal energy at 298.15 K (Hartree): -378.794148
Enthalpy at 298.15 K (Hartree): -378.793204
Free energy at 298.15 K (Hartree): -378.832764
Heat capacity at 298.15 K (cal/mol K): 25.282
Atomization energy at 0 K (kcal/mol): -1464.1259616151
Atomization energy at 298.15 K (kcal/mol): -1472.2478106021
Atomization enthalpy at 298.15 K (kcal/mol): -1479.952366104
Atomization free energy at 298.15 K (kcal/mol): -1370.034752119