Molecule SMILES: OCC(C#C)C(=O)C=O
Rotational constants A, B, C (GHz): 2.16261, 1.25196, 0.91798
Dipole moment mu (Debye): 1.0686
Isotropic polarizability alpha (Bohr^3): 69.19
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.1079
HOMO-LUMO gap (Hartree): 0.15
Electronic spatial extent r2 (Bohr^2): 1254.1612
Zero-point vibrational energy (Hartree): 0.108316
Internal energy at 0 K (Hartree): -457.731697
Internal energy at 298.15 K (Hartree): -457.721908
Enthalpy at 298.15 K (Hartree): -457.720964
Free energy at 298.15 K (Hartree): -457.767592
Heat capacity at 298.15 K (cal/mol K): 33.587
Atomization energy at 0 K (kcal/mol): -1540.9675762101
Atomization energy at 298.15 K (kcal/mol): -1548.156946823
Atomization enthalpy at 298.15 K (kcal/mol): -1556.453870821
Atomization free energy at 298.15 K (kcal/mol): -1440.466989788