Molecule SMILES: N=C1NC=CNC1=O
Rotational constants A, B, C (GHz): 3.27664, 2.45082, 1.4021
Dipole moment mu (Debye): 6.2082
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 809.8712
Zero-point vibrational energy (Hartree): 0.098253
Internal energy at 0 K (Hartree): -394.826906
Internal energy at 298.15 K (Hartree): -394.820317
Enthalpy at 298.15 K (Hartree): -394.819373
Free energy at 298.15 K (Hartree): -394.857663
Heat capacity at 298.15 K (cal/mol K): 25.244
Atomization energy at 0 K (kcal/mol): -1331.756703119
Atomization energy at 298.15 K (kcal/mol): -1339.175742026
Atomization enthalpy at 298.15 K (kcal/mol): -1346.287301523
Atomization free energy at 298.15 K (kcal/mol): -1243.432301333