Molecule SMILES: CC(C#N)N1C=CN=C1
Rotational constants A, B, C (GHz): 3.3526, 1.18684, 1.01656
Dipole moment mu (Debye): 4.629
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1172.7749
Zero-point vibrational energy (Hartree): 0.125712
Internal energy at 0 K (Hartree): -396.972155
Internal energy at 298.15 K (Hartree): -396.963941
Enthalpy at 298.15 K (Hartree): -396.962996
Free energy at 298.15 K (Hartree): -397.006154
Heat capacity at 298.15 K (cal/mol K): 29.531
Atomization energy at 0 K (kcal/mol): -1655.386939761
Atomization energy at 298.15 K (kcal/mol): -1664.453189793
Atomization enthalpy at 298.15 K (kcal/mol): -1673.342482287
Atomization free energy at 298.15 K (kcal/mol): -1546.854865648