Molecule SMILES: NC1=CC(=N)C(O)=CN1
Rotational constants A, B, C (GHz): 3.20758, 1.3464, 0.9506
Dipole moment mu (Debye): 6.1207
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.1804
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 1169.5317
Zero-point vibrational energy (Hartree): 0.126823
Internal energy at 0 K (Hartree): -434.097268
Internal energy at 298.15 K (Hartree): -434.089135
Enthalpy at 298.15 K (Hartree): -434.088191
Free energy at 298.15 K (Hartree): -434.129427
Heat capacity at 298.15 K (cal/mol K): 32.04
Atomization energy at 0 K (kcal/mol): -1597.220620515
Atomization energy at 298.15 K (kcal/mol): -1606.337071267
Atomization enthalpy at 298.15 K (kcal/mol): -1615.22699127
Atomization free energy at 298.15 K (kcal/mol): -1487.27790617