Molecule SMILES: N=C1ON=CN1C1CC1
Rotational constants A, B, C (GHz): 3.19563, 1.44629, 1.0519
Dipole moment mu (Debye): 3.6772
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1099.6512
Zero-point vibrational energy (Hartree): 0.125334
Internal energy at 0 K (Hartree): -434.038524
Internal energy at 298.15 K (Hartree): -434.030863
Enthalpy at 298.15 K (Hartree): -434.029919
Free energy at 298.15 K (Hartree): -434.071511
Heat capacity at 298.15 K (cal/mol K): 28.611
Atomization energy at 0 K (kcal/mol): -1560.358231819
Atomization energy at 298.15 K (kcal/mol): -1569.770866819
Atomization enthalpy at 298.15 K (kcal/mol): -1578.660786822
Atomization free energy at 298.15 K (kcal/mol): -1450.935094926