Molecule SMILES: O=COC1=CN=NO1
Rotational constants A, B, C (GHz): 9.79858, 0.956, 0.87102
Dipole moment mu (Debye): 2.8589
Isotropic polarizability alpha (Bohr^3): 58.18
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0881
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1157.401
Zero-point vibrational energy (Hartree): 0.057541
Internal energy at 0 K (Hartree): -450.618192
Internal energy at 298.15 K (Hartree): -450.610515
Enthalpy at 298.15 K (Hartree): -450.609571
Free energy at 298.15 K (Hartree): -450.651213
Heat capacity at 298.15 K (cal/mol K): 24.895
Atomization energy at 0 K (kcal/mol): -1076.7244953391
Atomization energy at 298.15 K (kcal/mol): -1080.7945187131
Atomization enthalpy at 298.15 K (kcal/mol): -1086.1270901951
Atomization free energy at 298.15 K (kcal/mol): -1009.6732761621