Molecule SMILES: CC1=NC(=N)C(O)=CN1
Rotational constants A, B, C (GHz): 3.33576, 1.3878, 0.98609
Dipole moment mu (Debye): 5.1544
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.1982
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1150.4338
Zero-point vibrational energy (Hartree): 0.126149
Internal energy at 0 K (Hartree): -434.123935
Internal energy at 298.15 K (Hartree): -434.115843
Enthalpy at 298.15 K (Hartree): -434.114899
Free energy at 298.15 K (Hartree): -434.156984
Heat capacity at 298.15 K (cal/mol K): 30.545
Atomization energy at 0 K (kcal/mol): -1613.954403018
Atomization energy at 298.15 K (kcal/mol): -1623.096581639
Atomization enthalpy at 298.15 K (kcal/mol): -1631.986501642
Atomization free energy at 298.15 K (kcal/mol): -1504.570171683