Molecule SMILES: OC1CC2OC12C#C
Rotational constants A, B, C (GHz): 3.54684, 1.79957, 1.47392
Dipole moment mu (Debye): 1.8765
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 862.3504
Zero-point vibrational energy (Hartree): 0.105461
Internal energy at 0 K (Hartree): -382.461223
Internal energy at 298.15 K (Hartree): -382.45399
Enthalpy at 298.15 K (Hartree): -382.453046
Free energy at 298.15 K (Hartree): -382.492527
Heat capacity at 298.15 K (cal/mol K): 27.675
Atomization energy at 0 K (kcal/mol): -1411.7666106551
Atomization energy at 298.15 K (kcal/mol): -1419.671341528
Atomization enthalpy at 298.15 K (kcal/mol): -1427.37589703
Atomization free energy at 298.15 K (kcal/mol): -1317.7682724911