Molecule SMILES: CC1C2C3C2C1C3C#N
Rotational constants A, B, C (GHz): 3.53645, 1.29257, 1.12159
Dipole moment mu (Debye): 4.4179
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.3074
Electronic spatial extent r2 (Bohr^2): 1116.834
Zero-point vibrational energy (Hartree): 0.148762
Internal energy at 0 K (Hartree): -364.77873
Internal energy at 298.15 K (Hartree): -364.77111
Enthalpy at 298.15 K (Hartree): -364.770166
Free energy at 298.15 K (Hartree): -364.810757
Heat capacity at 298.15 K (cal/mol K): 29.852
Atomization energy at 0 K (kcal/mol): -1831.2193541241
Atomization energy at 298.15 K (kcal/mol): -1842.4367050081
Atomization enthalpy at 298.15 K (kcal/mol): -1852.512617021
Atomization free energy at 298.15 K (kcal/mol): -1708.6950843291