Molecule SMILES: OC(C=O)C1=NON=N1
Rotational constants A, B, C (GHz): 4.00149, 1.08595, 0.97632
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 56.66
HOMO energy (Hartree): -0.2989
LUMO energy (Hartree): -0.0857
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1136.7257
Zero-point vibrational energy (Hartree): 0.075413
Internal energy at 0 K (Hartree): -505.878967
Internal energy at 298.15 K (Hartree): -505.871329
Enthalpy at 298.15 K (Hartree): -505.870385
Free energy at 298.15 K (Hartree): -505.912484
Heat capacity at 298.15 K (cal/mol K): 26.387
Atomization energy at 0 K (kcal/mol): -1187.568312608
Atomization energy at 298.15 K (kcal/mol): -1193.439914321
Atomization enthalpy at 298.15 K (kcal/mol): -1199.957850304
Atomization free energy at 298.15 K (kcal/mol): -1104.707631685