Molecule SMILES: c1ccc(cc1)CO
Rotational constants A, B, C (GHz): 4.93015, 1.49107, 1.16123
Dipole moment mu (Debye): 1.5825
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 997.6939
Zero-point vibrational energy (Hartree): 0.13266
Internal energy at 0 K (Hartree): -346.665202
Internal energy at 298.15 K (Hartree): -346.65804
Enthalpy at 298.15 K (Hartree): -346.657095
Free energy at 298.15 K (Hartree): -346.697234
Heat capacity at 298.15 K (cal/mol K): 26.809
Atomization energy at 0 K (kcal/mol): -1676.0985018151
Atomization energy at 298.15 K (kcal/mol): -1685.825518824
Atomization enthalpy at 298.15 K (kcal/mol): -1694.715438827
Atomization free energy at 298.15 K (kcal/mol): -1569.442052103