Molecule SMILES: OC1=NOC=C1OC=N
Rotational constants A, B, C (GHz): 3.62122, 1.1747, 0.90761
Dipole moment mu (Debye): 2.1035
Isotropic polarizability alpha (Bohr^3): 63.15
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1180.5074
Zero-point vibrational energy (Hartree): 0.088859
Internal energy at 0 K (Hartree): -489.855657
Internal energy at 298.15 K (Hartree): -489.847871
Enthalpy at 298.15 K (Hartree): -489.846927
Free energy at 298.15 K (Hartree): -489.888948
Heat capacity at 298.15 K (cal/mol K): 27.776
Atomization energy at 0 K (kcal/mol): -1321.5452491621
Atomization energy at 298.15 K (kcal/mol): -1328.213159796
Atomization enthalpy at 298.15 K (kcal/mol): -1335.324091784
Atomization free energy at 298.15 K (kcal/mol): -1232.165377238