Molecule SMILES: CC(C#N)N1C=CN=N1
Rotational constants A, B, C (GHz): 3.43525, 1.19988, 1.02881
Dipole moment mu (Debye): 2.7217
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1145.2609
Zero-point vibrational energy (Hartree): 0.113595
Internal energy at 0 K (Hartree): -412.995521
Internal energy at 298.15 K (Hartree): -412.987479
Enthalpy at 298.15 K (Hartree): -412.986535
Free energy at 298.15 K (Hartree): -413.029258
Heat capacity at 298.15 K (cal/mol K): 28.506
Atomization energy at 0 K (kcal/mol): -1521.445143711
Atomization energy at 298.15 K (kcal/mol): -1529.730145038
Atomization enthalpy at 298.15 K (kcal/mol): -1538.027069036
Atomization free energy at 298.15 K (kcal/mol): -1419.1260362071