Molecule SMILES: Cc1c[nH]c(c1O)O
Rotational constants A, B, C (GHz): 3.34667, 1.96956, 1.2532
Dipole moment mu (Debye): 1.1495
Isotropic polarizability alpha (Bohr^3): 63.75
HOMO energy (Hartree): -0.173
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 923.3955
Zero-point vibrational energy (Hartree): 0.118091
Internal energy at 0 K (Hartree): -399.827358
Internal energy at 298.15 K (Hartree): -399.818962
Enthalpy at 298.15 K (Hartree): -399.818018
Free energy at 298.15 K (Hartree): -399.859657
Heat capacity at 298.15 K (cal/mol K): 30.724
Atomization energy at 0 K (kcal/mol): -1492.572827112
Atomization energy at 298.15 K (kcal/mol): -1500.635690253
Atomization enthalpy at 298.15 K (kcal/mol): -1508.93324176
Atomization free energy at 298.15 K (kcal/mol): -1392.205272598