Molecule SMILES: N=C1ON=C2CCCN12
Rotational constants A, B, C (GHz): 3.22683, 1.64745, 1.1201
Dipole moment mu (Debye): 4.5962
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1036.9978
Zero-point vibrational energy (Hartree): 0.127421
Internal energy at 0 K (Hartree): -434.074474
Internal energy at 298.15 K (Hartree): -434.067348
Enthalpy at 298.15 K (Hartree): -434.066404
Free energy at 298.15 K (Hartree): -434.106282
Heat capacity at 298.15 K (cal/mol K): 27.178
Atomization energy at 0 K (kcal/mol): -1582.917180369
Atomization energy at 298.15 K (kcal/mol): -1592.665532684
Atomization enthalpy at 298.15 K (kcal/mol): -1601.555452687
Atomization free energy at 298.15 K (kcal/mol): -1472.754210365