Molecule SMILES: N=C1ON=COC1=O
Rotational constants A, B, C (GHz): 3.33703, 2.60258, 1.4622
Dipole moment mu (Debye): 2.5775
Isotropic polarizability alpha (Bohr^3): 52.32
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0832
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 745.564
Zero-point vibrational energy (Hartree): 0.060068
Internal energy at 0 K (Hartree): -450.57796
Internal energy at 298.15 K (Hartree): -450.571705
Enthalpy at 298.15 K (Hartree): -450.570761
Free energy at 298.15 K (Hartree): -450.609117
Heat capacity at 298.15 K (cal/mol K): 22.068
Atomization energy at 0 K (kcal/mol): -1051.478553251
Atomization energy at 298.15 K (kcal/mol): -1056.440894423
Atomization enthalpy at 298.15 K (kcal/mol): -1061.773465905
Atomization free energy at 298.15 K (kcal/mol): -983.257657298