Molecule SMILES: CC1(CC=C(C1)C#N)C
Rotational constants A, B, C (GHz): 3.51691, 0.99728, 0.94215
Dipole moment mu (Debye): 4.6159
Isotropic polarizability alpha (Bohr^3): 87.54
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1334.9493
Zero-point vibrational energy (Hartree): 0.171022
Internal energy at 0 K (Hartree): -366.058645
Internal energy at 298.15 K (Hartree): -366.049682
Enthalpy at 298.15 K (Hartree): -366.048738
Free energy at 298.15 K (Hartree): -366.09208
Heat capacity at 298.15 K (cal/mol K): 34.378
Atomization energy at 0 K (kcal/mol): -2006.5259159451
Atomization energy at 298.15 K (kcal/mol): -2018.6776277301
Atomization enthalpy at 298.15 K (kcal/mol): -2029.939531753
Atomization free energy at 298.15 K (kcal/mol): -1871.5142170501