Molecule SMILES: CC(N)C1(CN1C)C#N
Rotational constants A, B, C (GHz): 1.88815, 1.52541, 1.18449
Dipole moment mu (Debye): 4.6129
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1186.0644
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -399.30458
Internal energy at 298.15 K (Hartree): -399.294431
Enthalpy at 298.15 K (Hartree): -399.293487
Free energy at 298.15 K (Hartree): -399.339247
Heat capacity at 298.15 K (cal/mol K): 37.127
Atomization energy at 0 K (kcal/mol): -1863.301379258
Atomization energy at 298.15 K (kcal/mol): -1874.707610351
Atomization enthalpy at 298.15 K (kcal/mol): -1885.969514374
Atomization free energy at 298.15 K (kcal/mol): -1728.446557613