Molecule SMILES: C(CC#CC=O)CO
Rotational constants A, B, C (GHz): 11.96283, 0.54086, 0.52248
Dipole moment mu (Debye): 4.5045
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1978.9256
Zero-point vibrational energy (Hartree): 0.127598
Internal energy at 0 K (Hartree): -383.713112
Internal energy at 298.15 K (Hartree): -383.703426
Enthalpy at 298.15 K (Hartree): -383.702482
Free energy at 298.15 K (Hartree): -383.749737
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1569.4866052421
Atomization energy at 298.15 K (kcal/mol): -1577.6291620261
Atomization enthalpy at 298.15 K (kcal/mol): -1586.519709538
Atomization free energy at 298.15 K (kcal/mol): -1465.4562806951