Molecule SMILES: c1c(cn[nH]1)C(=O)CO
Rotational constants A, B, C (GHz): 4.57482, 0.97144, 0.80532
Dipole moment mu (Debye): 2.4443
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1324.3845
Zero-point vibrational energy (Hartree): 0.113594
Internal energy at 0 K (Hartree): -453.969765
Internal energy at 298.15 K (Hartree): -453.961531
Enthalpy at 298.15 K (Hartree): -453.960587
Free energy at 298.15 K (Hartree): -454.003389
Heat capacity at 298.15 K (cal/mol K): 29.214
Atomization energy at 0 K (kcal/mol): -1529.4822789831
Atomization energy at 298.15 K (kcal/mol): -1537.646798582
Atomization enthalpy at 298.15 K (kcal/mol): -1545.94372258
Atomization free energy at 298.15 K (kcal/mol): -1427.196429456