Molecule SMILES: CC1(CC1)N1CC1C#N
Rotational constants A, B, C (GHz): 2.61574, 1.32021, 1.16192
Dipole moment mu (Debye): 3.0111
Isotropic polarizability alpha (Bohr^3): 80.8
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2594
Electronic spatial extent r2 (Bohr^2): 1150.8245
Zero-point vibrational energy (Hartree): 0.158471
Internal energy at 0 K (Hartree): -382.03667
Internal energy at 298.15 K (Hartree): -382.02783
Enthalpy at 298.15 K (Hartree): -382.026885
Free energy at 298.15 K (Hartree): -382.070198
Heat capacity at 298.15 K (cal/mol K): 33.683
Atomization energy at 0 K (kcal/mol): -1844.132234326
Atomization energy at 298.15 K (kcal/mol): -1855.4719494651
Atomization enthalpy at 298.15 K (kcal/mol): -1866.140229974
Atomization free energy at 298.15 K (kcal/mol): -1715.556267735