Molecule SMILES: CC1(C)CC(C=C1)C#N
Rotational constants A, B, C (GHz): 3.04965, 1.17602, 1.08154
Dipole moment mu (Debye): 4.1141
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1216.8917
Zero-point vibrational energy (Hartree): 0.170999
Internal energy at 0 K (Hartree): -366.049515
Internal energy at 298.15 K (Hartree): -366.040507
Enthalpy at 298.15 K (Hartree): -366.039563
Free energy at 298.15 K (Hartree): -366.083095
Heat capacity at 298.15 K (cal/mol K): 34.41
Atomization energy at 0 K (kcal/mol): -2000.796758775
Atomization energy at 298.15 K (kcal/mol): -2012.9202326551
Atomization enthalpy at 298.15 K (kcal/mol): -2024.182136678
Atomization free energy at 298.15 K (kcal/mol): -1865.8760486851