Molecule SMILES: OCC1C(CO)C1C#C
Rotational constants A, B, C (GHz): 2.237, 1.20812, 0.9499
Dipole moment mu (Debye): 0.9251
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1290.902
Zero-point vibrational energy (Hartree): 0.157333
Internal energy at 0 K (Hartree): -422.965712
Internal energy at 298.15 K (Hartree): -422.955698
Enthalpy at 298.15 K (Hartree): -422.954754
Free energy at 298.15 K (Hartree): -423.001125
Heat capacity at 298.15 K (cal/mol K): 36.506
Atomization energy at 0 K (kcal/mol): -1823.8047077801
Atomization energy at 298.15 K (kcal/mol): -1834.407727353
Atomization enthalpy at 298.15 K (kcal/mol): -1845.076635371
Atomization free energy at 298.15 K (kcal/mol): -1696.5157621481