Molecule SMILES: OCC1C(O)CC1C#C
Rotational constants A, B, C (GHz): 2.41891, 1.26695, 0.93977
Dipole moment mu (Debye): 2.37
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0424
HOMO-LUMO gap (Hartree): 0.2958
Electronic spatial extent r2 (Bohr^2): 1259.625
Zero-point vibrational energy (Hartree): 0.158205
Internal energy at 0 K (Hartree): -422.97229
Internal energy at 298.15 K (Hartree): -422.963034
Enthalpy at 298.15 K (Hartree): -422.96209
Free energy at 298.15 K (Hartree): -423.00622
Heat capacity at 298.15 K (cal/mol K): 35.255
Atomization energy at 0 K (kcal/mol): -1827.932461982
Atomization energy at 298.15 K (kcal/mol): -1839.011133377
Atomization enthalpy at 298.15 K (kcal/mol): -1849.680041395
Atomization free energy at 298.15 K (kcal/mol): -1699.712920503