Molecule SMILES: CN=C(C#N)N(C)C
Rotational constants A, B, C (GHz): 2.69895, 1.83302, 1.12141
Dipole moment mu (Debye): 2.9616
Isotropic polarizability alpha (Bohr^3): 75.91
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.1924
Electronic spatial extent r2 (Bohr^2): 1062.1225
Zero-point vibrational energy (Hartree): 0.140344
Internal energy at 0 K (Hartree): -360.050304
Internal energy at 298.15 K (Hartree): -360.040631
Enthalpy at 298.15 K (Hartree): -360.039687
Free energy at 298.15 K (Hartree): -360.08485
Heat capacity at 298.15 K (cal/mol K): 32.549
Atomization energy at 0 K (kcal/mol): -1607.931571636
Atomization energy at 298.15 K (kcal/mol): -1616.970211272
Atomization enthalpy at 298.15 K (kcal/mol): -1626.453754789
Atomization free energy at 298.15 K (kcal/mol): -1495.498901579