Molecule SMILES: NC1=C(O)N=COC1=N
Rotational constants A, B, C (GHz): 2.45371, 1.90781, 1.07458
Dipole moment mu (Debye): 2.0591
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.1883
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.155
Electronic spatial extent r2 (Bohr^2): 1024.8171
Zero-point vibrational energy (Hartree): 0.102596
Internal energy at 0 K (Hartree): -470.046145
Internal energy at 298.15 K (Hartree): -470.038528
Enthalpy at 298.15 K (Hartree): -470.037583
Free energy at 298.15 K (Hartree): -470.077947
Heat capacity at 298.15 K (cal/mol K): 29.541
Atomization energy at 0 K (kcal/mol): -1428.807245059
Atomization energy at 298.15 K (kcal/mol): -1436.469757458
Atomization enthalpy at 298.15 K (kcal/mol): -1444.173057942
Atomization free energy at 298.15 K (kcal/mol): -1331.755448101