Molecule SMILES: OC(C#C)C1COC1=O
Rotational constants A, B, C (GHz): 2.53712, 1.34121, 0.91874
Dipole moment mu (Debye): 3.5528
Isotropic polarizability alpha (Bohr^3): 66.8
HOMO energy (Hartree): -0.2727
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 1196.4267
Zero-point vibrational energy (Hartree): 0.11054
Internal energy at 0 K (Hartree): -457.739112
Internal energy at 298.15 K (Hartree): -457.730277
Enthalpy at 298.15 K (Hartree): -457.729332
Free energy at 298.15 K (Hartree): -457.773341
Heat capacity at 298.15 K (cal/mol K): 31.447
Atomization energy at 0 K (kcal/mol): -1545.6205554451
Atomization energy at 298.15 K (kcal/mol): -1553.408569644
Atomization enthalpy at 298.15 K (kcal/mol): -1561.704866133
Atomization free energy at 298.15 K (kcal/mol): -1444.074539029