Molecule SMILES: OCC(=O)C1OC1C#C
Rotational constants A, B, C (GHz): 2.87808, 1.08198, 0.9093
Dipole moment mu (Debye): 2.9238
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2723
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1273.9102
Zero-point vibrational energy (Hartree): 0.108692
Internal energy at 0 K (Hartree): -457.704815
Internal energy at 298.15 K (Hartree): -457.695724
Enthalpy at 298.15 K (Hartree): -457.69478
Free energy at 298.15 K (Hartree): -457.739505
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1524.0988792721
Atomization energy at 298.15 K (kcal/mol): -1531.726251167
Atomization enthalpy at 298.15 K (kcal/mol): -1540.023175165
Atomization free energy at 298.15 K (kcal/mol): -1422.842144505