Molecule SMILES: C(C=O)OCC#CCO
Rotational constants A, B, C (GHz): 6.86501, 0.42354, 0.41138
Dipole moment mu (Debye): 3.6045
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 2519.8487
Zero-point vibrational energy (Hartree): 0.131026
Internal energy at 0 K (Hartree): -458.907669
Internal energy at 298.15 K (Hartree): -458.896795
Enthalpy at 298.15 K (Hartree): -458.895851
Free energy at 298.15 K (Hartree): -458.946463
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1651.0489700441
Atomization energy at 298.15 K (kcal/mol): -1659.33459888
Atomization enthalpy at 298.15 K (kcal/mol): -1668.817514888
Atomization free energy at 298.15 K (kcal/mol): -1538.9965704411