Molecule SMILES: CC1C2CC2C1CC#N
Rotational constants A, B, C (GHz): 3.13989, 1.15725, 0.97819
Dipole moment mu (Debye): 4.1167
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1249.6762
Zero-point vibrational energy (Hartree): 0.171459
Internal energy at 0 K (Hartree): -366.003459
Internal energy at 298.15 K (Hartree): -365.99472
Enthalpy at 298.15 K (Hartree): -365.993776
Free energy at 298.15 K (Hartree): -366.037019
Heat capacity at 298.15 K (cal/mol K): 33.192
Atomization energy at 0 K (kcal/mol): -1971.8962042711
Atomization energy at 298.15 K (kcal/mol): -1984.1884780721
Atomization enthalpy at 298.15 K (kcal/mol): -1995.450382095
Atomization free energy at 298.15 K (kcal/mol): -1836.9629440011