Molecule SMILES: Cc1c(c([nH]c1O)C)O
Rotational constants A, B, C (GHz): 2.27513, 1.55348, 0.93448
Dipole moment mu (Debye): 1.7874
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.1633
LUMO energy (Hartree): 0.0503
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1233.6106
Zero-point vibrational energy (Hartree): 0.144995
Internal energy at 0 K (Hartree): -439.123718
Internal energy at 298.15 K (Hartree): -439.113067
Enthalpy at 298.15 K (Hartree): -439.112123
Free energy at 298.15 K (Hartree): -439.159255
Heat capacity at 298.15 K (cal/mol K): 37.06
Atomization energy at 0 K (kcal/mol): -1774.3507234901
Atomization energy at 298.15 K (kcal/mol): -1783.664839577
Atomization enthalpy at 298.15 K (kcal/mol): -1793.74075159
Atomization free energy at 298.15 K (kcal/mol): -1653.516962941