Molecule SMILES: C(C#CCO)C(=O)CO
Rotational constants A, B, C (GHz): 6.2251, 0.51084, 0.49047
Dipole moment mu (Debye): 2.4684
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 2169.2333
Zero-point vibrational energy (Hartree): 0.131311
Internal energy at 0 K (Hartree): -458.922747
Internal energy at 298.15 K (Hartree): -458.911769
Enthalpy at 298.15 K (Hartree): -458.910825
Free energy at 298.15 K (Hartree): -458.96192
Heat capacity at 298.15 K (cal/mol K): 36.088
Atomization energy at 0 K (kcal/mol): -1660.5105507461
Atomization energy at 298.15 K (kcal/mol): -1668.7309186461
Atomization enthalpy at 298.15 K (kcal/mol): -1678.213834654
Atomization free energy at 298.15 K (kcal/mol): -1548.695977054