Molecule SMILES: N=C1ON=NN1CC=O
Rotational constants A, B, C (GHz): 3.47551, 1.1183, 0.89688
Dipole moment mu (Debye): 1.1196
Isotropic polarizability alpha (Bohr^3): 62.43
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0602
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 1199.8223
Zero-point vibrational energy (Hartree): 0.08734
Internal energy at 0 K (Hartree): -486.016277
Internal energy at 298.15 K (Hartree): -486.008204
Enthalpy at 298.15 K (Hartree): -486.00726
Free energy at 298.15 K (Hartree): -486.05082
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1261.460634903
Atomization energy at 298.15 K (kcal/mol): -1267.947822945
Atomization enthalpy at 298.15 K (kcal/mol): -1275.058754933
Atomization free energy at 298.15 K (kcal/mol): -1172.506214081