Molecule SMILES: c1[nH]c(c(n1)CO)O
Rotational constants A, B, C (GHz): 3.67577, 1.93324, 1.30592
Dipole moment mu (Debye): 2.1287
Isotropic polarizability alpha (Bohr^3): 59.31
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 874.4866
Zero-point vibrational energy (Hartree): 0.109269
Internal energy at 0 K (Hartree): -415.888941
Internal energy at 298.15 K (Hartree): -415.881873
Enthalpy at 298.15 K (Hartree): -415.880929
Free energy at 298.15 K (Hartree): -415.920235
Heat capacity at 298.15 K (cal/mol K): 26.581
Atomization energy at 0 K (kcal/mol): -1382.6125425151
Atomization energy at 298.15 K (kcal/mol): -1390.619557355
Atomization enthalpy at 298.15 K (kcal/mol): -1398.324112857
Atomization free energy at 298.15 K (kcal/mol): -1287.991715423