Molecule SMILES: CCC(O)C(O)C#C
Rotational constants A, B, C (GHz): 3.62753, 1.24789, 0.99153
Dipole moment mu (Debye): 0.1327
Isotropic polarizability alpha (Bohr^3): 70.26
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1188.5372
Zero-point vibrational energy (Hartree): 0.149976
Internal energy at 0 K (Hartree): -384.899141
Internal energy at 298.15 K (Hartree): -384.889211
Enthalpy at 298.15 K (Hartree): -384.888267
Free energy at 298.15 K (Hartree): -384.93371
Heat capacity at 298.15 K (cal/mol K): 35.555
Atomization energy at 0 K (kcal/mol): -1685.878857089
Atomization energy at 298.15 K (kcal/mol): -1695.645407165
Atomization enthalpy at 298.15 K (kcal/mol): -1705.721946687
Atomization free energy at 298.15 K (kcal/mol): -1567.187412266