Molecule SMILES: C#CCC(CO)CO
Rotational constants A, B, C (GHz): 3.48399, 1.16619, 0.93256
Dipole moment mu (Debye): 1.9897
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1221.7938
Zero-point vibrational energy (Hartree): 0.151951
Internal energy at 0 K (Hartree): -384.897962
Internal energy at 298.15 K (Hartree): -384.888693
Enthalpy at 298.15 K (Hartree): -384.887749
Free energy at 298.15 K (Hartree): -384.931963
Heat capacity at 298.15 K (cal/mol K): 33.733
Atomization energy at 0 K (kcal/mol): -1685.1390239781
Atomization energy at 298.15 K (kcal/mol): -1695.320357503
Atomization enthalpy at 298.15 K (kcal/mol): -1705.396897025
Atomization free energy at 298.15 K (kcal/mol): -1566.0911540431