Molecule SMILES: CCN=C1OC=NC=N1
Rotational constants A, B, C (GHz): 5.20006, 0.96808, 0.82446
Dipole moment mu (Debye): 2.6849
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1365.0707
Zero-point vibrational energy (Hartree): 0.124549
Internal energy at 0 K (Hartree): -434.091526
Internal energy at 298.15 K (Hartree): -434.083278
Enthalpy at 298.15 K (Hartree): -434.082334
Free energy at 298.15 K (Hartree): -434.125779
Heat capacity at 298.15 K (cal/mol K): 29.275
Atomization energy at 0 K (kcal/mol): -1593.617463837
Atomization energy at 298.15 K (kcal/mol): -1602.661751054
Atomization enthalpy at 298.15 K (kcal/mol): -1611.551671057
Atomization free energy at 298.15 K (kcal/mol): -1484.988753338