Molecule SMILES: c1[nH]c(c(n1)O)O
Rotational constants A, B, C (GHz): 3.74627, 3.5992, 1.83563
Dipole moment mu (Debye): 1.6377
Isotropic polarizability alpha (Bohr^3): 48.07
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): 0.0395
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 620.4427
Zero-point vibrational energy (Hartree): 0.0793
Internal energy at 0 K (Hartree): -376.599676
Internal energy at 298.15 K (Hartree): -376.593189
Enthalpy at 298.15 K (Hartree): -376.592245
Free energy at 298.15 K (Hartree): -376.629756
Heat capacity at 298.15 K (cal/mol K): 23.364
Atomization energy at 0 K (kcal/mol): -1105.286822492
Atomization energy at 298.15 K (kcal/mol): -1110.99213432
Atomization enthalpy at 298.15 K (kcal/mol): -1116.918329316
Atomization free energy at 298.15 K (kcal/mol): -1032.402279651