Molecule SMILES: CCC1C(C)CC1C#N
Rotational constants A, B, C (GHz): 1.79917, 1.50435, 1.11637
Dipole moment mu (Debye): 3.9694
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2946
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1256.0055
Zero-point vibrational energy (Hartree): 0.194044
Internal energy at 0 K (Hartree): -367.231061
Internal energy at 298.15 K (Hartree): -367.221252
Enthalpy at 298.15 K (Hartree): -367.220308
Free energy at 298.15 K (Hartree): -367.265776
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -2114.3758877751
Atomization energy at 298.15 K (kcal/mol): -2127.7738324341
Atomization enthalpy at 298.15 K (kcal/mol): -2140.221728467
Atomization free energy at 298.15 K (kcal/mol): -1966.7964386281