Molecule SMILES: CC1(CC1C#N)N1CC1
Rotational constants A, B, C (GHz): 3.76115, 1.0476, 0.95428
Dipole moment mu (Debye): 4.9065
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2733
Electronic spatial extent r2 (Bohr^2): 1273.9805
Zero-point vibrational energy (Hartree): 0.158486
Internal energy at 0 K (Hartree): -382.040819
Internal energy at 298.15 K (Hartree): -382.03185
Enthalpy at 298.15 K (Hartree): -382.030905
Free energy at 298.15 K (Hartree): -382.07457
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -1846.735769167
Atomization energy at 298.15 K (kcal/mol): -1857.9945356451
Atomization enthalpy at 298.15 K (kcal/mol): -1868.662816154
Atomization free energy at 298.15 K (kcal/mol): -1718.2997370831