Molecule SMILES: OC1CC1CCC#C
Rotational constants A, B, C (GHz): 5.22646, 0.8963, 0.82178
Dipole moment mu (Debye): 2.0559
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 1380.394
Zero-point vibrational energy (Hartree): 0.151762
Internal energy at 0 K (Hartree): -347.751218
Internal energy at 298.15 K (Hartree): -347.742279
Enthalpy at 298.15 K (Hartree): -347.741335
Free energy at 298.15 K (Hartree): -347.785189
Heat capacity at 298.15 K (cal/mol K): 32.733
Atomization energy at 0 K (kcal/mol): -1729.731696045
Atomization energy at 298.15 K (kcal/mol): -1740.1207350491
Atomization enthalpy at 298.15 K (kcal/mol): -1750.197274571
Atomization free energy at 298.15 K (kcal/mol): -1610.921024512