Molecule SMILES: CC1CC(N)C1(N)C#N
Rotational constants A, B, C (GHz): 1.76451, 1.65351, 1.14489
Dipole moment mu (Debye): 5.7906
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1185.6964
Zero-point vibrational energy (Hartree): 0.171003
Internal energy at 0 K (Hartree): -399.322888
Internal energy at 298.15 K (Hartree): -399.31285
Enthalpy at 298.15 K (Hartree): -399.311906
Free energy at 298.15 K (Hartree): -399.357447
Heat capacity at 298.15 K (cal/mol K): 37.13
Atomization energy at 0 K (kcal/mol): -1874.78981403
Atomization energy at 298.15 K (kcal/mol): -1886.2656986221
Atomization enthalpy at 298.15 K (kcal/mol): -1897.527602645
Atomization free energy at 298.15 K (kcal/mol): -1739.867221413