Molecule SMILES: CC(C#N)C1NC1C#N
Rotational constants A, B, C (GHz): 2.25147, 1.24298, 0.96027
Dipole moment mu (Debye): 5.7754
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.298
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1242.8299
Zero-point vibrational energy (Hartree): 0.124201
Internal energy at 0 K (Hartree): -396.929222
Internal energy at 298.15 K (Hartree): -396.920254
Enthalpy at 298.15 K (Hartree): -396.91931
Free energy at 298.15 K (Hartree): -396.963648
Heat capacity at 298.15 K (cal/mol K): 31.812
Atomization energy at 0 K (kcal/mol): -1628.446095864
Atomization energy at 298.15 K (kcal/mol): -1637.03920411
Atomization enthalpy at 298.15 K (kcal/mol): -1645.929124113
Atomization free energy at 298.15 K (kcal/mol): -1520.181968094