Molecule SMILES: CC#CC1=CCCC1C
Rotational constants A, B, C (GHz): 3.21581, 0.9229, 0.74252
Dipole moment mu (Debye): 0.3488
Isotropic polarizability alpha (Bohr^3): 99.32
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1592.478
Zero-point vibrational energy (Hartree): 0.181883
Internal energy at 0 K (Hartree): -349.963044
Internal energy at 298.15 K (Hartree): -349.953075
Enthalpy at 298.15 K (Hartree): -349.952131
Free energy at 298.15 K (Hartree): -350.000125
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -2095.1395993801
Atomization energy at 298.15 K (kcal/mol): -2107.5492173641
Atomization enthalpy at 298.15 K (kcal/mol): -2119.404117392
Atomization free energy at 298.15 K (kcal/mol): -1956.0384243321