Molecule SMILES: OCC(C#C)C(O)C=O
Rotational constants A, B, C (GHz): 2.34324, 1.13071, 0.81481
Dipole moment mu (Debye): 1.8471
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1361.8403
Zero-point vibrational energy (Hartree): 0.131858
Internal energy at 0 K (Hartree): -458.923148
Internal energy at 298.15 K (Hartree): -458.913011
Enthalpy at 298.15 K (Hartree): -458.912067
Free energy at 298.15 K (Hartree): -458.958673
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -1660.7621818551
Atomization energy at 298.15 K (kcal/mol): -1669.510284824
Atomization enthalpy at 298.15 K (kcal/mol): -1678.993200832
Atomization free energy at 298.15 K (kcal/mol): -1546.6584553311