Molecule SMILES: OC1C(O)C1OCC#C
Rotational constants A, B, C (GHz): 3.24266, 0.93827, 0.9008
Dipole moment mu (Debye): 1.3755
Isotropic polarizability alpha (Bohr^3): 70.79
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1345.5955
Zero-point vibrational energy (Hartree): 0.132988
Internal energy at 0 K (Hartree): -458.876537
Internal energy at 298.15 K (Hartree): -458.86723
Enthalpy at 298.15 K (Hartree): -458.866286
Free energy at 298.15 K (Hartree): -458.911151
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1631.513359856
Atomization energy at 298.15 K (kcal/mol): -1640.782295295
Atomization enthalpy at 298.15 K (kcal/mol): -1650.265211303
Atomization free energy at 298.15 K (kcal/mol): -1516.837972633