Molecule SMILES: C1OC1C1=CN=NO1
Rotational constants A, B, C (GHz): 6.66548, 1.45905, 1.29928
Dipole moment mu (Debye): 3.9123
Isotropic polarizability alpha (Bohr^3): 57.79
HOMO energy (Hartree): -0.2761
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 878.3394
Zero-point vibrational energy (Hartree): 0.083756
Internal energy at 0 K (Hartree): -414.605351
Internal energy at 298.15 K (Hartree): -414.599006
Enthalpy at 298.15 K (Hartree): -414.598062
Free energy at 298.15 K (Hartree): -414.636542
Heat capacity at 298.15 K (cal/mol K): 22.531
Atomization energy at 0 K (kcal/mol): -1204.999885119
Atomization energy at 298.15 K (kcal/mol): -1211.683483478
Atomization enthalpy at 298.15 K (kcal/mol): -1218.2020469701
Atomization free energy at 298.15 K (kcal/mol): -1123.685386372