Molecule SMILES: CN=C1ON=NC=C1C
Rotational constants A, B, C (GHz): 2.46895, 1.64217, 0.99831
Dipole moment mu (Debye): 2.5445
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1588
Electronic spatial extent r2 (Bohr^2): 1148.7342
Zero-point vibrational energy (Hartree): 0.12194
Internal energy at 0 K (Hartree): -434.029442
Internal energy at 298.15 K (Hartree): -434.020554
Enthalpy at 298.15 K (Hartree): -434.01961
Free energy at 298.15 K (Hartree): -434.063524
Heat capacity at 298.15 K (cal/mol K): 31.416
Atomization energy at 0 K (kcal/mol): -1554.659195081
Atomization energy at 298.15 K (kcal/mol): -1563.301876538
Atomization enthalpy at 298.15 K (kcal/mol): -1572.191796541
Atomization free energy at 298.15 K (kcal/mol): -1445.923180543