Molecule SMILES: CC(=N)OC1=NC=NO1
Rotational constants A, B, C (GHz): 4.97812, 1.03872, 1.00705
Dipole moment mu (Debye): 3.4972
Isotropic polarizability alpha (Bohr^3): 64.1
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1188.5364
Zero-point vibrational energy (Hartree): 0.100587
Internal energy at 0 K (Hartree): -470.005661
Internal energy at 298.15 K (Hartree): -469.997689
Enthalpy at 298.15 K (Hartree): -469.996745
Free energy at 298.15 K (Hartree): -470.039659
Heat capacity at 298.15 K (cal/mol K): 27.628
Atomization energy at 0 K (kcal/mol): -1403.403170703
Atomization energy at 298.15 K (kcal/mol): -1410.842917407
Atomization enthalpy at 298.15 K (kcal/mol): -1418.5468454
Atomization free energy at 298.15 K (kcal/mol): -1307.729383509