Molecule SMILES: CC1C(C)C1(C)C#N
Rotational constants A, B, C (GHz): 2.86055, 1.50174, 1.38985
Dipole moment mu (Debye): 4.508
Isotropic polarizability alpha (Bohr^3): 76.85
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1031.8054
Zero-point vibrational energy (Hartree): 0.164141
Internal energy at 0 K (Hartree): -327.943066
Internal energy at 298.15 K (Hartree): -327.933745
Enthalpy at 298.15 K (Hartree): -327.932801
Free energy at 298.15 K (Hartree): -327.976543
Heat capacity at 298.15 K (cal/mol K): 33.68
Atomization energy at 0 K (kcal/mol): -1837.847104182
Atomization energy at 298.15 K (kcal/mol): -1848.8849874921
Atomization enthalpy at 298.15 K (kcal/mol): -1859.554523019
Atomization free energy at 298.15 K (kcal/mol): -1711.9888790701