Molecule SMILES: CC#CC1=C(CCC1)C
Rotational constants A, B, C (GHz): 3.06291, 0.92755, 0.73008
Dipole moment mu (Debye): 0.2505
Isotropic polarizability alpha (Bohr^3): 100.81
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2034
Electronic spatial extent r2 (Bohr^2): 1613.7873
Zero-point vibrational energy (Hartree): 0.181733
Internal energy at 0 K (Hartree): -349.9696
Internal energy at 298.15 K (Hartree): -349.959474
Enthalpy at 298.15 K (Hartree): -349.958529
Free energy at 298.15 K (Hartree): -350.005934
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -2099.2535483841
Atomization energy at 298.15 K (kcal/mol): -2111.5646474551
Atomization enthalpy at 298.15 K (kcal/mol): -2123.418919974
Atomization free energy at 298.15 K (kcal/mol): -1959.6836241131