Molecule SMILES: CC(C)C#CC1CC1C
Rotational constants A, B, C (GHz): 3.35697, 0.70598, 0.6229
Dipole moment mu (Debye): 0.2347
Isotropic polarizability alpha (Bohr^3): 97.78
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1912.9943
Zero-point vibrational energy (Hartree): 0.203792
Internal energy at 0 K (Hartree): -351.131966
Internal energy at 298.15 K (Hartree): -351.121079
Enthalpy at 298.15 K (Hartree): -351.120135
Free energy at 298.15 K (Hartree): -351.170078
Heat capacity at 298.15 K (cal/mol K): 39.403
Atomization energy at 0 K (kcal/mol): -2200.797054764
Atomization energy at 298.15 K (kcal/mol): -2214.4077249741
Atomization enthalpy at 298.15 K (kcal/mol): -2227.448617012
Atomization free energy at 298.15 K (kcal/mol): -2048.971879723