Molecule SMILES: CC#CC(O)C(O)C=O
Rotational constants A, B, C (GHz): 3.46001, 0.8091, 0.6781
Dipole moment mu (Debye): 3.0328
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1619.1764
Zero-point vibrational energy (Hartree): 0.131403
Internal energy at 0 K (Hartree): -458.93646
Internal energy at 298.15 K (Hartree): -458.925716
Enthalpy at 298.15 K (Hartree): -458.924772
Free energy at 298.15 K (Hartree): -458.975224
Heat capacity at 298.15 K (cal/mol K): 36.172
Atomization energy at 0 K (kcal/mol): -1669.1155816631
Atomization energy at 298.15 K (kcal/mol): -1677.4827866691
Atomization enthalpy at 298.15 K (kcal/mol): -1686.9657026771
Atomization free energy at 298.15 K (kcal/mol): -1557.0443567901