Molecule SMILES: CCN=C1C=NON=N1
Rotational constants A, B, C (GHz): 4.59726, 0.97528, 0.84381
Dipole moment mu (Debye): 2.4602
Isotropic polarizability alpha (Bohr^3): 77.66
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0923
HOMO-LUMO gap (Hartree): 0.1629
Electronic spatial extent r2 (Bohr^2): 1334.358
Zero-point vibrational energy (Hartree): 0.110154
Internal energy at 0 K (Hartree): -450.025279
Internal energy at 298.15 K (Hartree): -450.016785
Enthalpy at 298.15 K (Hartree): -450.01584
Free energy at 298.15 K (Hartree): -450.060005
Heat capacity at 298.15 K (cal/mol K): 29.94
Atomization energy at 0 K (kcal/mol): -1403.44270377
Atomization energy at 298.15 K (kcal/mol): -1411.4434435201
Atomization enthalpy at 298.15 K (kcal/mol): -1419.7397400091
Atomization free energy at 298.15 K (kcal/mol): -1301.488178995