Molecule SMILES: OCC(O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.17591, 1.17005, 1.05675
Dipole moment mu (Debye): 2.2614
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1237.2397
Zero-point vibrational energy (Hartree): 0.132783
Internal energy at 0 K (Hartree): -458.887833
Internal energy at 298.15 K (Hartree): -458.878286
Enthalpy at 298.15 K (Hartree): -458.877342
Free energy at 298.15 K (Hartree): -458.9228
Heat capacity at 298.15 K (cal/mol K): 34.867
Atomization energy at 0 K (kcal/mol): -1638.6017015201
Atomization energy at 298.15 K (kcal/mol): -1647.720034799
Atomization enthalpy at 298.15 K (kcal/mol): -1657.202950807
Atomization free energy at 298.15 K (kcal/mol): -1524.147824974