Molecule SMILES: C(C#CCO)C(=O)C=O
Rotational constants A, B, C (GHz): 5.10042, 0.59944, 0.54806
Dipole moment mu (Debye): 1.2312
Isotropic polarizability alpha (Bohr^3): 72.19
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.105
HOMO-LUMO gap (Hartree): 0.1496
Electronic spatial extent r2 (Bohr^2): 1899.2915
Zero-point vibrational energy (Hartree): 0.108331
Internal energy at 0 K (Hartree): -457.738518
Internal energy at 298.15 K (Hartree): -457.728375
Enthalpy at 298.15 K (Hartree): -457.727431
Free energy at 298.15 K (Hartree): -457.776508
Heat capacity at 298.15 K (cal/mol K): 33.237
Atomization energy at 0 K (kcal/mol): -1545.2478150991
Atomization energy at 298.15 K (kcal/mol): -1552.2150475261
Atomization enthalpy at 298.15 K (kcal/mol): -1560.511971524
Atomization free energy at 298.15 K (kcal/mol): -1446.061860032