Molecule SMILES: CC1C2C3CC1C23C#N
Rotational constants A, B, C (GHz): 3.75396, 1.22473, 1.12796
Dipole moment mu (Debye): 4.5705
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1132.7571
Zero-point vibrational energy (Hartree): 0.149144
Internal energy at 0 K (Hartree): -364.786582
Internal energy at 298.15 K (Hartree): -364.778923
Enthalpy at 298.15 K (Hartree): -364.777979
Free energy at 298.15 K (Hartree): -364.818648
Heat capacity at 298.15 K (cal/mol K): 29.961
Atomization energy at 0 K (kcal/mol): -1836.1465547921
Atomization energy at 298.15 K (kcal/mol): -1847.3394328251
Atomization enthalpy at 298.15 K (kcal/mol): -1857.415344838
Atomization free energy at 298.15 K (kcal/mol): -1713.6467578481