Molecule SMILES: N=C1NC=C(C=O)N=C1
Rotational constants A, B, C (GHz): 5.23636, 1.05182, 0.87588
Dipole moment mu (Debye): 4.1714
Isotropic polarizability alpha (Bohr^3): 81.31
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1606
Electronic spatial extent r2 (Bohr^2): 1223.9133
Zero-point vibrational energy (Hartree): 0.103093
Internal energy at 0 K (Hartree): -432.908721
Internal energy at 298.15 K (Hartree): -432.901452
Enthalpy at 298.15 K (Hartree): -432.900507
Free energy at 298.15 K (Hartree): -432.940769
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1479.248301006
Atomization energy at 298.15 K (kcal/mol): -1487.129814046
Atomization enthalpy at 298.15 K (kcal/mol): -1494.83311453
Atomization free energy at 298.15 K (kcal/mol): -1382.606894934