Molecule SMILES: CC1CC=CC(N1)C#N
Rotational constants A, B, C (GHz): 2.44171, 1.37862, 1.03281
Dipole moment mu (Debye): 4.7609
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0018
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1206.6116
Zero-point vibrational energy (Hartree): 0.160947
Internal energy at 0 K (Hartree): -382.090026
Internal energy at 298.15 K (Hartree): -382.081501
Enthalpy at 298.15 K (Hartree): -382.080556
Free energy at 298.15 K (Hartree): -382.123235
Heat capacity at 298.15 K (cal/mol K): 32.505
Atomization energy at 0 K (kcal/mol): -1877.6136045301
Atomization energy at 298.15 K (kcal/mol): -1889.1509850041
Atomization enthalpy at 298.15 K (kcal/mol): -1899.819265513
Atomization free energy at 298.15 K (kcal/mol): -1748.8374625681