Molecule SMILES: CN=C1C=NN(C)C=N1
Rotational constants A, B, C (GHz): 5.07353, 1.05172, 0.88069
Dipole moment mu (Debye): 4.0789
Isotropic polarizability alpha (Bohr^3): 86.44
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0396
HOMO-LUMO gap (Hartree): 0.1733
Electronic spatial extent r2 (Bohr^2): 1311.5616
Zero-point vibrational energy (Hartree): 0.136704
Internal energy at 0 K (Hartree): -414.191339
Internal energy at 298.15 K (Hartree): -414.182559
Enthalpy at 298.15 K (Hartree): -414.181615
Free energy at 298.15 K (Hartree): -414.225737
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1643.980081159
Atomization energy at 298.15 K (kcal/mol): -1653.579086332
Atomization enthalpy at 298.15 K (kcal/mol): -1663.06200234
Atomization free energy at 298.15 K (kcal/mol): -1528.704795332