Molecule SMILES: Cc1ccc(c(c1)O)O
Rotational constants A, B, C (GHz): 3.15346, 1.31064, 0.93117
Dipole moment mu (Debye): 2.1632
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1221.2511
Zero-point vibrational energy (Hartree): 0.135981
Internal energy at 0 K (Hartree): -421.904389
Internal energy at 298.15 K (Hartree): -421.895728
Enthalpy at 298.15 K (Hartree): -421.894784
Free energy at 298.15 K (Hartree): -421.938341
Heat capacity at 298.15 K (cal/mol K): 32.614
Atomization energy at 0 K (kcal/mol): -1785.6665932871
Atomization energy at 298.15 K (kcal/mol): -1795.3415270491
Atomization enthalpy at 298.15 K (kcal/mol): -1804.8244430571
Atomization free energy at 298.15 K (kcal/mol): -1670.831818778