Molecule SMILES: c1c(c[nH]c1O)O
Rotational constants A, B, C (GHz): 7.26724, 2.01738, 1.57904
Dipole moment mu (Debye): 2.0191
Isotropic polarizability alpha (Bohr^3): 51.69
HOMO energy (Hartree): -0.1714
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2362
Electronic spatial extent r2 (Bohr^2): 711.4937
Zero-point vibrational energy (Hartree): 0.090094
Internal energy at 0 K (Hartree): -360.535142
Internal energy at 298.15 K (Hartree): -360.528204
Enthalpy at 298.15 K (Hartree): -360.52726
Free energy at 298.15 K (Hartree): -360.565607
Heat capacity at 298.15 K (cal/mol K): 25.256
Atomization energy at 0 K (kcal/mol): -1213.3953280301
Atomization energy at 298.15 K (kcal/mol): -1219.7068135521
Atomization enthalpy at 298.15 K (kcal/mol): -1226.226004553
Atomization free energy at 298.15 K (kcal/mol): -1134.3750021871