Molecule SMILES: CC1CCC(CC#C)=C1
Rotational constants A, B, C (GHz): 4.28037, 0.83889, 0.76656
Dipole moment mu (Debye): 0.5235
Isotropic polarizability alpha (Bohr^3): 91.32
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1554.6991
Zero-point vibrational energy (Hartree): 0.181645
Internal energy at 0 K (Hartree): -349.944116
Internal energy at 298.15 K (Hartree): -349.934613
Enthalpy at 298.15 K (Hartree): -349.933668
Free energy at 298.15 K (Hartree): -349.97888
Heat capacity at 298.15 K (cal/mol K): 35.701
Atomization energy at 0 K (kcal/mol): -2083.2621090281
Atomization energy at 298.15 K (kcal/mol): -2095.9641462061
Atomization enthalpy at 298.15 K (kcal/mol): -2107.818418725
Atomization free energy at 298.15 K (kcal/mol): -1942.7069956271