Molecule SMILES: N=C1ON=NN1C1CC1
Rotational constants A, B, C (GHz): 3.29284, 1.38371, 1.05667
Dipole moment mu (Debye): 2.2576
Isotropic polarizability alpha (Bohr^3): 69.71
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 1099.7398
Zero-point vibrational energy (Hartree): 0.112615
Internal energy at 0 K (Hartree): -450.061183
Internal energy at 298.15 K (Hartree): -450.053537
Enthalpy at 298.15 K (Hartree): -450.052593
Free energy at 298.15 K (Hartree): -450.095002
Heat capacity at 298.15 K (cal/mol K): 28.037
Atomization energy at 0 K (kcal/mol): -1425.972786906
Atomization energy at 298.15 K (kcal/mol): -1434.505654288
Atomization enthalpy at 298.15 K (kcal/mol): -1442.802578286
Atomization free energy at 298.15 K (kcal/mol): -1323.449111468