Molecule SMILES: CC#CC1C(C)C1(C)C
Rotational constants A, B, C (GHz): 2.54605, 0.93874, 0.84977
Dipole moment mu (Debye): 0.2499
Isotropic polarizability alpha (Bohr^3): 97.09
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1559.5621
Zero-point vibrational energy (Hartree): 0.202271
Internal energy at 0 K (Hartree): -351.137478
Internal energy at 298.15 K (Hartree): -351.125971
Enthalpy at 298.15 K (Hartree): -351.125027
Free energy at 298.15 K (Hartree): -351.175934
Heat capacity at 298.15 K (cal/mol K): 40.825
Atomization energy at 0 K (kcal/mol): -2204.255884372
Atomization energy at 298.15 K (kcal/mol): -2217.4774990021
Atomization enthalpy at 298.15 K (kcal/mol): -2230.51839104
Atomization free energy at 298.15 K (kcal/mol): -2052.646572427