Molecule SMILES: OC1CCC1C#C
Rotational constants A, B, C (GHz): 3.70344, 2.59658, 1.83813
Dipole moment mu (Debye): 1.3838
Isotropic polarizability alpha (Bohr^3): 62.46
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 717.7369
Zero-point vibrational energy (Hartree): 0.124524
Internal energy at 0 K (Hartree): -308.472272
Internal energy at 298.15 K (Hartree): -308.465278
Enthalpy at 298.15 K (Hartree): -308.464334
Free energy at 298.15 K (Hartree): -308.502955
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1458.881241393
Atomization energy at 298.15 K (kcal/mol): -1467.824499661
Atomization enthalpy at 298.15 K (kcal/mol): -1476.122678677
Atomization free energy at 298.15 K (kcal/mol): -1360.505400445