Molecule SMILES: CC1(CC=CCN1)C#N
Rotational constants A, B, C (GHz): 2.26706, 1.51825, 1.40535
Dipole moment mu (Debye): 4.3391
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1066.9535
Zero-point vibrational energy (Hartree): 0.16061
Internal energy at 0 K (Hartree): -382.089996
Internal energy at 298.15 K (Hartree): -382.081463
Enthalpy at 298.15 K (Hartree): -382.080519
Free energy at 298.15 K (Hartree): -382.122744
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1877.59477926
Atomization energy at 298.15 K (kcal/mol): -1889.1271396621
Atomization enthalpy at 298.15 K (kcal/mol): -1899.79604768
Atomization free energy at 298.15 K (kcal/mol): -1748.5293556491