Molecule SMILES: CC(C)CC#CC1CC1
Rotational constants A, B, C (GHz): 4.45962, 0.57779, 0.55248
Dipole moment mu (Debye): 0.3028
Isotropic polarizability alpha (Bohr^3): 97.8
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 2134.0467
Zero-point vibrational energy (Hartree): 0.204022
Internal energy at 0 K (Hartree): -351.129496
Internal energy at 298.15 K (Hartree): -351.118767
Enthalpy at 298.15 K (Hartree): -351.117823
Free energy at 298.15 K (Hartree): -351.167479
Heat capacity at 298.15 K (cal/mol K): 38.803
Atomization energy at 0 K (kcal/mol): -2199.2471075341
Atomization energy at 298.15 K (kcal/mol): -2212.9569241661
Atomization enthalpy at 298.15 K (kcal/mol): -2225.997816204
Atomization free energy at 298.15 K (kcal/mol): -2047.3409838321