Molecule SMILES: OCC(O)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.03999, 1.22581, 0.80272
Dipole moment mu (Debye): 2.6104
Isotropic polarizability alpha (Bohr^3): 71.83
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1366.7121
Zero-point vibrational energy (Hartree): 0.131614
Internal energy at 0 K (Hartree): -458.919277
Internal energy at 298.15 K (Hartree): -458.90897
Enthalpy at 298.15 K (Hartree): -458.908026
Free energy at 298.15 K (Hartree): -458.955775
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -1658.3330945161
Atomization energy at 298.15 K (kcal/mol): -1666.9745209551
Atomization enthalpy at 298.15 K (kcal/mol): -1676.457436963
Atomization free energy at 298.15 K (kcal/mol): -1544.8399342491