Molecule SMILES: CC1=NC(=O)N=NO1
Rotational constants A, B, C (GHz): 2.37484, 1.25229, 0.84794
Dipole moment mu (Debye): 2.5389
Isotropic polarizability alpha (Bohr^3): 53.11
HOMO energy (Hartree): -0.2821
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2404
Electronic spatial extent r2 (Bohr^2): 1241.0018
Zero-point vibrational energy (Hartree): 0.066227
Internal energy at 0 K (Hartree): -430.821166
Internal energy at 298.15 K (Hartree): -430.810736
Enthalpy at 298.15 K (Hartree): -430.809792
Free energy at 298.15 K (Hartree): -430.862812
Heat capacity at 298.15 K (cal/mol K): 29.238
Atomization energy at 0 K (kcal/mol): -1191.82156861
Atomization energy at 298.15 K (kcal/mol): -1195.052612451
Atomization enthalpy at 298.15 K (kcal/mol): -1200.9781799381
Atomization free energy at 298.15 K (kcal/mol): -1123.445050425