Molecule SMILES: CC1CC(C)(C=C1)C#N
Rotational constants A, B, C (GHz): 2.80583, 1.15148, 1.08957
Dipole moment mu (Debye): 4.0846
Isotropic polarizability alpha (Bohr^3): 85.02
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0031
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1249.9684
Zero-point vibrational energy (Hartree): 0.170851
Internal energy at 0 K (Hartree): -366.050445
Internal energy at 298.15 K (Hartree): -366.041314
Enthalpy at 298.15 K (Hartree): -366.04037
Free energy at 298.15 K (Hartree): -366.084182
Heat capacity at 298.15 K (cal/mol K): 34.588
Atomization energy at 0 K (kcal/mol): -2001.3803421451
Atomization energy at 298.15 K (kcal/mol): -2013.4266324181
Atomization enthalpy at 298.15 K (kcal/mol): -2024.688536441
Atomization free energy at 298.15 K (kcal/mol): -1866.5581509681