Molecule SMILES: OC(C#C)C(=O)CC=O
Rotational constants A, B, C (GHz): 2.32811, 1.21794, 0.87921
Dipole moment mu (Debye): 1.3814
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0582
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1268.1292
Zero-point vibrational energy (Hartree): 0.107719
Internal energy at 0 K (Hartree): -457.740942
Internal energy at 298.15 K (Hartree): -457.731237
Enthalpy at 298.15 K (Hartree): -457.730293
Free energy at 298.15 K (Hartree): -457.777113
Heat capacity at 298.15 K (cal/mol K): 33.48
Atomization energy at 0 K (kcal/mol): -1546.7688969151
Atomization energy at 298.15 K (kcal/mol): -1554.0109782841
Atomization enthalpy at 298.15 K (kcal/mol): -1562.3079022821
Atomization free energy at 298.15 K (kcal/mol): -1446.4415029771