Molecule SMILES: CC1CCC(CC#C)C1
Rotational constants A, B, C (GHz): 4.62537, 0.7875, 0.70799
Dipole moment mu (Debye): 0.7776
Isotropic polarizability alpha (Bohr^3): 91.54
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1650.8061
Zero-point vibrational energy (Hartree): 0.20554
Internal energy at 0 K (Hartree): -351.147866
Internal energy at 298.15 K (Hartree): -351.138004
Enthalpy at 298.15 K (Hartree): -351.13706
Free energy at 298.15 K (Hartree): -351.183259
Heat capacity at 298.15 K (cal/mol K): 37.1
Atomization energy at 0 K (kcal/mol): -2210.7744478641
Atomization energy at 298.15 K (kcal/mol): -2225.0283147991
Atomization enthalpy at 298.15 K (kcal/mol): -2238.069206837
Atomization free energy at 298.15 K (kcal/mol): -2057.2430758521