Molecule SMILES: c1c([nH]c(n1)O)OC=O
Rotational constants A, B, C (GHz): 6.18655, 0.84606, 0.76875
Dipole moment mu (Debye): 2.8622
Isotropic polarizability alpha (Bohr^3): 62.51
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1360.337
Zero-point vibrational energy (Hartree): 0.089502
Internal energy at 0 K (Hartree): -489.934199
Internal energy at 298.15 K (Hartree): -489.926383
Enthalpy at 298.15 K (Hartree): -489.925439
Free energy at 298.15 K (Hartree): -489.96726
Heat capacity at 298.15 K (cal/mol K): 28.03
Atomization energy at 0 K (kcal/mol): -1370.83106104
Atomization energy at 298.15 K (kcal/mol): -1377.480146404
Atomization enthalpy at 298.15 K (kcal/mol): -1384.591078392
Atomization free energy at 298.15 K (kcal/mol): -1281.306862046