Molecule SMILES: CN1C(CO)C(O)C1=N
Rotational constants A, B, C (GHz): 2.18388, 1.47679, 0.97678
Dipole moment mu (Debye): 2.714
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1222.2742
Zero-point vibrational energy (Hartree): 0.157705
Internal energy at 0 K (Hartree): -456.323343
Internal energy at 298.15 K (Hartree): -456.313023
Enthalpy at 298.15 K (Hartree): -456.312079
Free energy at 298.15 K (Hartree): -456.359591
Heat capacity at 298.15 K (cal/mol K): 35.808
Atomization energy at 0 K (kcal/mol): -1750.6704163571
Atomization energy at 298.15 K (kcal/mol): -1761.080163158
Atomization enthalpy at 298.15 K (kcal/mol): -1771.749071176
Atomization free energy at 298.15 K (kcal/mol): -1623.289226902