Molecule SMILES: C(C#CC(C=O)C=O)O
Rotational constants A, B, C (GHz): 2.96507, 0.70104, 0.59778
Dipole moment mu (Debye): 2.385
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1772.6744
Zero-point vibrational energy (Hartree): 0.107949
Internal energy at 0 K (Hartree): -457.731466
Internal energy at 298.15 K (Hartree): -457.721176
Enthalpy at 298.15 K (Hartree): -457.720232
Free energy at 298.15 K (Hartree): -457.769841
Heat capacity at 298.15 K (cal/mol K): 33.31
Atomization energy at 0 K (kcal/mol): -1540.8226216311
Atomization energy at 298.15 K (kcal/mol): -1547.697610235
Atomization enthalpy at 298.15 K (kcal/mol): -1555.994534233
Atomization free energy at 298.15 K (kcal/mol): -1441.878257529