Molecule SMILES: OC1=CNC(=N)N1C=O
Rotational constants A, B, C (GHz): 2.4295, 1.81742, 1.04077
Dipole moment mu (Debye): 5.8698
Isotropic polarizability alpha (Bohr^3): 67.76
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.175
Electronic spatial extent r2 (Bohr^2): 1051.1665
Zero-point vibrational energy (Hartree): 0.101101
Internal energy at 0 K (Hartree): -470.036627
Internal energy at 298.15 K (Hartree): -470.028452
Enthalpy at 298.15 K (Hartree): -470.027508
Free energy at 298.15 K (Hartree): -470.069325
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1422.834614397
Atomization energy at 298.15 K (kcal/mol): -1430.146976774
Atomization enthalpy at 298.15 K (kcal/mol): -1437.850904767
Atomization free energy at 298.15 K (kcal/mol): -1326.345065503