Molecule SMILES: OC1CC1C1CC1C#C
Rotational constants A, B, C (GHz): 3.24193, 1.01034, 0.84017
Dipole moment mu (Debye): 1.5415
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 1379.4105
Zero-point vibrational energy (Hartree): 0.15741
Internal energy at 0 K (Hartree): -385.82057
Internal energy at 298.15 K (Hartree): -385.811334
Enthalpy at 298.15 K (Hartree): -385.81039
Free energy at 298.15 K (Hartree): -385.855078
Heat capacity at 298.15 K (cal/mol K): 35.066
Atomization energy at 0 K (kcal/mol): -1869.402649265
Atomization energy at 298.15 K (kcal/mol): -1880.494498349
Atomization enthalpy at 298.15 K (kcal/mol): -1891.163406367
Atomization free energy at 298.15 K (kcal/mol): -1741.80183166