Molecule SMILES: N=C1OC=NO1
Rotational constants A, B, C (GHz): 9.71668, 4.11648, 2.8915
Dipole moment mu (Debye): 1.7372
Isotropic polarizability alpha (Bohr^3): 37.52
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 408.4841
Zero-point vibrational energy (Hartree): 0.050594
Internal energy at 0 K (Hartree): -337.265273
Internal energy at 298.15 K (Hartree): -337.260902
Enthalpy at 298.15 K (Hartree): -337.259958
Free energy at 298.15 K (Hartree): -337.292965
Heat capacity at 298.15 K (cal/mol K): 15.318
Atomization energy at 0 K (kcal/mol): -799.636601227
Atomization energy at 298.15 K (kcal/mol): -804.003436358
Atomization enthalpy at 298.15 K (kcal/mol): -808.151270848
Atomization free energy at 298.15 K (kcal/mol): -747.751647071