Molecule SMILES: c1nc(n(n1)C=O)CO
Rotational constants A, B, C (GHz): 2.08138, 1.81304, 1.00963
Dipole moment mu (Debye): 3.35
Isotropic polarizability alpha (Bohr^3): 65.57
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1094.7334
Zero-point vibrational energy (Hartree): 0.102069
Internal energy at 0 K (Hartree): -470.031886
Internal energy at 298.15 K (Hartree): -470.024019
Enthalpy at 298.15 K (Hartree): -470.023075
Free energy at 298.15 K (Hartree): -470.064904
Heat capacity at 298.15 K (cal/mol K): 27.683
Atomization energy at 0 K (kcal/mol): -1419.859594228
Atomization energy at 298.15 K (kcal/mol): -1427.365229377
Atomization enthalpy at 298.15 K (kcal/mol): -1435.06915737
Atomization free energy at 298.15 K (kcal/mol): -1323.570848214