Molecule SMILES: CC1=CNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.27169, 1.8285, 1.01964
Dipole moment mu (Debye): 6.3405
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.1931
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1111.8838
Zero-point vibrational energy (Hartree): 0.12432
Internal energy at 0 K (Hartree): -434.112265
Internal energy at 298.15 K (Hartree): -434.103583
Enthalpy at 298.15 K (Hartree): -434.102639
Free energy at 298.15 K (Hartree): -434.145836
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1606.631372988
Atomization energy at 298.15 K (kcal/mol): -1615.403321299
Atomization enthalpy at 298.15 K (kcal/mol): -1624.293241302
Atomization free energy at 298.15 K (kcal/mol): -1497.574701351