Molecule SMILES: N=COC1=NC=NO1
Rotational constants A, B, C (GHz): 8.38432, 1.30562, 1.12971
Dipole moment mu (Debye): 1.9834
Isotropic polarizability alpha (Bohr^3): 55.94
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 952.2012
Zero-point vibrational energy (Hartree): 0.072696
Internal energy at 0 K (Hartree): -430.705077
Internal energy at 298.15 K (Hartree): -430.698457
Enthalpy at 298.15 K (Hartree): -430.697513
Free energy at 298.15 K (Hartree): -430.737769
Heat capacity at 298.15 K (cal/mol K): 22.171
Atomization energy at 0 K (kcal/mol): -1118.974676309
Atomization energy at 298.15 K (kcal/mol): -1124.59652944
Atomization enthalpy at 298.15 K (kcal/mol): -1130.522096927
Atomization free energy at 298.15 K (kcal/mol): -1044.979442538