Molecule SMILES: CN1CC1(C#N)C1CC1
Rotational constants A, B, C (GHz): 2.50956, 1.35098, 1.10695
Dipole moment mu (Debye): 2.869
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1189.8974
Zero-point vibrational energy (Hartree): 0.158541
Internal energy at 0 K (Hartree): -382.03929
Internal energy at 298.15 K (Hartree): -382.030209
Enthalpy at 298.15 K (Hartree): -382.029265
Free energy at 298.15 K (Hartree): -382.073201
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1845.776307906
Atomization energy at 298.15 K (kcal/mol): -1856.9647933761
Atomization enthalpy at 298.15 K (kcal/mol): -1867.633701394
Atomization free energy at 298.15 K (kcal/mol): -1717.440677262