Molecule SMILES: Cc1cc([nH]c1O)O
Rotational constants A, B, C (GHz): 3.64466, 1.70012, 1.17149
Dipole moment mu (Debye): 1.3035
Isotropic polarizability alpha (Bohr^3): 64.06
HOMO energy (Hartree): -0.1706
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 974.2079
Zero-point vibrational energy (Hartree): 0.117622
Internal energy at 0 K (Hartree): -399.829858
Internal energy at 298.15 K (Hartree): -399.821265
Enthalpy at 298.15 K (Hartree): -399.820321
Free energy at 298.15 K (Hartree): -399.862572
Heat capacity at 298.15 K (cal/mol K): 30.92
Atomization energy at 0 K (kcal/mol): -1494.141599612
Atomization energy at 298.15 K (kcal/mol): -1502.08084348
Atomization enthalpy at 298.15 K (kcal/mol): -1510.378394987
Atomization free energy at 298.15 K (kcal/mol): -1394.034461333