Molecule SMILES: OCC1(O)C(O)C1C#C
Rotational constants A, B, C (GHz): 2.35382, 1.20153, 1.17268
Dipole moment mu (Debye): 1.5691
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1162.1792
Zero-point vibrational energy (Hartree): 0.132401
Internal energy at 0 K (Hartree): -458.89911
Internal energy at 298.15 K (Hartree): -458.889272
Enthalpy at 298.15 K (Hartree): -458.888328
Free energy at 298.15 K (Hartree): -458.933763
Heat capacity at 298.15 K (cal/mol K): 36.309
Atomization energy at 0 K (kcal/mol): -1645.6781205131
Atomization energy at 298.15 K (kcal/mol): -1654.613848673
Atomization enthalpy at 298.15 K (kcal/mol): -1664.096764681
Atomization free energy at 298.15 K (kcal/mol): -1531.027206141