Molecule SMILES: N=C1C=NOC(C=O)=N1
Rotational constants A, B, C (GHz): 3.88191, 1.25671, 0.94937
Dipole moment mu (Debye): 1.6167
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.1094
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1115.7975
Zero-point vibrational energy (Hartree): 0.077211
Internal energy at 0 K (Hartree): -468.780577
Internal energy at 298.15 K (Hartree): -468.773282
Enthalpy at 298.15 K (Hartree): -468.772338
Free energy at 298.15 K (Hartree): -468.813074
Heat capacity at 298.15 K (cal/mol K): 25.828
Atomization energy at 0 K (kcal/mol): -1262.503554861
Atomization energy at 298.15 K (kcal/mol): -1268.59101967
Atomization enthalpy at 298.15 K (kcal/mol): -1275.108955653
Atomization free energy at 298.15 K (kcal/mol): -1179.25883843