Molecule SMILES: OC1CN2N=CN=C2C1
Rotational constants A, B, C (GHz): 3.91425, 1.39911, 1.16995
Dipole moment mu (Debye): 4.3986
Isotropic polarizability alpha (Bohr^3): 69.68
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1030.5655
Zero-point vibrational energy (Hartree): 0.128157
Internal energy at 0 K (Hartree): -434.09572
Internal energy at 298.15 K (Hartree): -434.088704
Enthalpy at 298.15 K (Hartree): -434.08776
Free energy at 298.15 K (Hartree): -434.127512
Heat capacity at 298.15 K (cal/mol K): 26.733
Atomization energy at 0 K (kcal/mol): -1596.249236583
Atomization energy at 298.15 K (kcal/mol): -1606.066614888
Atomization enthalpy at 298.15 K (kcal/mol): -1614.956534891
Atomization free energy at 298.15 K (kcal/mol): -1486.0762264351