Molecule SMILES: OC(C=O)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.95345, 1.09985, 0.97586
Dipole moment mu (Debye): 3.1047
Isotropic polarizability alpha (Bohr^3): 59.64
HOMO energy (Hartree): -0.2836
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1149.7746
Zero-point vibrational energy (Hartree): 0.088517
Internal energy at 0 K (Hartree): -489.877455
Internal energy at 298.15 K (Hartree): -489.869809
Enthalpy at 298.15 K (Hartree): -489.868865
Free energy at 298.15 K (Hartree): -489.91075
Heat capacity at 298.15 K (cal/mol K): 26.776
Atomization energy at 0 K (kcal/mol): -1335.2236903441
Atomization energy at 298.15 K (kcal/mol): -1341.979452238
Atomization enthalpy at 298.15 K (kcal/mol): -1349.090384226
Atomization free energy at 298.15 K (kcal/mol): -1245.8463284561