Molecule SMILES: CC1CC=C(C)C1C#N
Rotational constants A, B, C (GHz): 2.036, 1.64564, 1.05717
Dipole moment mu (Debye): 3.9048
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1205.9939
Zero-point vibrational energy (Hartree): 0.171028
Internal energy at 0 K (Hartree): -366.056175
Internal energy at 298.15 K (Hartree): -366.04696
Enthalpy at 298.15 K (Hartree): -366.046016
Free energy at 298.15 K (Hartree): -366.090105
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -2004.9759687151
Atomization energy at 298.15 K (kcal/mol): -2016.9695482321
Atomization enthalpy at 298.15 K (kcal/mol): -2028.231452255
Atomization free energy at 298.15 K (kcal/mol): -1870.2748867751