Molecule SMILES: CC1CC=CC1(N)C#N
Rotational constants A, B, C (GHz): 2.2327, 1.5246, 1.23277
Dipole moment mu (Debye): 4.4976
Isotropic polarizability alpha (Bohr^3): 81.09
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1112.5438
Zero-point vibrational energy (Hartree): 0.159892
Internal energy at 0 K (Hartree): -382.091553
Internal energy at 298.15 K (Hartree): -382.082523
Enthalpy at 298.15 K (Hartree): -382.081579
Free energy at 298.15 K (Hartree): -382.124962
Heat capacity at 298.15 K (cal/mol K): 34.217
Atomization energy at 0 K (kcal/mol): -1878.571810773
Atomization energy at 298.15 K (kcal/mol): -1889.7922992021
Atomization enthalpy at 298.15 K (kcal/mol): -1900.46120722
Atomization free energy at 298.15 K (kcal/mol): -1749.9211706111