Molecule SMILES: c1nc(n(n1)CC=O)O
Rotational constants A, B, C (GHz): 3.39922, 1.1309, 0.89634
Dipole moment mu (Debye): 2.706
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1212.4725
Zero-point vibrational energy (Hartree): 0.101213
Internal energy at 0 K (Hartree): -470.033918
Internal energy at 298.15 K (Hartree): -470.025817
Enthalpy at 298.15 K (Hartree): -470.024873
Free energy at 298.15 K (Hartree): -470.068431
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1421.134692516
Atomization energy at 298.15 K (kcal/mol): -1428.493490559
Atomization enthalpy at 298.15 K (kcal/mol): -1436.197418552
Atomization free energy at 298.15 K (kcal/mol): -1325.784072457