Molecule SMILES: OC(C#C)C1OC1C=O
Rotational constants A, B, C (GHz): 4.16831, 0.9221, 0.84007
Dipole moment mu (Debye): 2.827
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0438
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1328.1519
Zero-point vibrational energy (Hartree): 0.108665
Internal energy at 0 K (Hartree): -457.697609
Internal energy at 298.15 K (Hartree): -457.688396
Enthalpy at 298.15 K (Hartree): -457.687452
Free energy at 298.15 K (Hartree): -457.732537
Heat capacity at 298.15 K (cal/mol K): 32.552
Atomization energy at 0 K (kcal/mol): -1519.5770494181
Atomization energy at 298.15 K (kcal/mol): -1527.127865215
Atomization enthalpy at 298.15 K (kcal/mol): -1535.424789213
Atomization free energy at 298.15 K (kcal/mol): -1418.4696617931