Molecule SMILES: Cc1ccc(cc1O)O
Rotational constants A, B, C (GHz): 3.09931, 1.31324, 0.92775
Dipole moment mu (Debye): 1.4675
Isotropic polarizability alpha (Bohr^3): 79.9
HOMO energy (Hartree): -0.2049
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1216.2216
Zero-point vibrational energy (Hartree): 0.136306
Internal energy at 0 K (Hartree): -421.904004
Internal energy at 298.15 K (Hartree): -421.895669
Enthalpy at 298.15 K (Hartree): -421.894725
Free energy at 298.15 K (Hartree): -421.936427
Heat capacity at 298.15 K (cal/mol K): 32.469
Atomization energy at 0 K (kcal/mol): -1785.4250023221
Atomization energy at 298.15 K (kcal/mol): -1795.3045040181
Atomization enthalpy at 298.15 K (kcal/mol): -1804.787420026
Atomization free energy at 298.15 K (kcal/mol): -1669.630766552