Molecule SMILES: c1c([nH]c(n1)O)CO
Rotational constants A, B, C (GHz): 6.74009, 1.22994, 1.05361
Dipole moment mu (Debye): 3.4502
Isotropic polarizability alpha (Bohr^3): 60.18
HOMO energy (Hartree): -0.1965
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1043.7849
Zero-point vibrational energy (Hartree): 0.108164
Internal energy at 0 K (Hartree): -415.888651
Internal energy at 298.15 K (Hartree): -415.880956
Enthalpy at 298.15 K (Hartree): -415.880012
Free energy at 298.15 K (Hartree): -415.92125
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1382.430564905
Atomization energy at 298.15 K (kcal/mol): -1390.0441316021
Atomization enthalpy at 298.15 K (kcal/mol): -1397.7486871041
Atomization free energy at 298.15 K (kcal/mol): -1288.628637058