Molecule SMILES: CC1CN2CC2(C1)C#N
Rotational constants A, B, C (GHz): 3.55973, 1.17005, 1.06182
Dipole moment mu (Debye): 5.1204
Isotropic polarizability alpha (Bohr^3): 79.81
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1191.6865
Zero-point vibrational energy (Hartree): 0.160735
Internal energy at 0 K (Hartree): -382.071066
Internal energy at 298.15 K (Hartree): -382.062768
Enthalpy at 298.15 K (Hartree): -382.061823
Free energy at 298.15 K (Hartree): -382.103828
Heat capacity at 298.15 K (cal/mol K): 31.848
Atomization energy at 0 K (kcal/mol): -1865.71603389
Atomization energy at 298.15 K (kcal/mol): -1877.3958589071
Atomization enthalpy at 298.15 K (kcal/mol): -1888.064139416
Atomization free energy at 298.15 K (kcal/mol): -1736.6593954051