Molecule SMILES: CC1(CC=C(C1)C#C)C
Rotational constants A, B, C (GHz): 3.49959, 0.99849, 0.94174
Dipole moment mu (Debye): 0.772
Isotropic polarizability alpha (Bohr^3): 94.3
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1362.7985
Zero-point vibrational energy (Hartree): 0.181046
Internal energy at 0 K (Hartree): -349.952498
Internal energy at 298.15 K (Hartree): -349.943136
Enthalpy at 298.15 K (Hartree): -349.942191
Free energy at 298.15 K (Hartree): -349.986119
Heat capacity at 298.15 K (cal/mol K): 36.616
Atomization energy at 0 K (kcal/mol): -2088.521889466
Atomization energy at 298.15 K (kcal/mol): -2101.3124054131
Atomization enthalpy at 298.15 K (kcal/mol): -2113.166677932
Atomization free energy at 298.15 K (kcal/mol): -1947.249533278