Molecule SMILES: CC(=O)C(=O)C#CCO
Rotational constants A, B, C (GHz): 4.1975, 0.68743, 0.59603
Dipole moment mu (Debye): 1.0438
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0988
HOMO-LUMO gap (Hartree): 0.1526
Electronic spatial extent r2 (Bohr^2): 1785.4902
Zero-point vibrational energy (Hartree): 0.108196
Internal energy at 0 K (Hartree): -457.750853
Internal energy at 298.15 K (Hartree): -457.740525
Enthalpy at 298.15 K (Hartree): -457.739581
Free energy at 298.15 K (Hartree): -457.78833
Heat capacity at 298.15 K (cal/mol K): 33.927
Atomization energy at 0 K (kcal/mol): -1552.9881386141
Atomization energy at 298.15 K (kcal/mol): -1559.839281876
Atomization enthalpy at 298.15 K (kcal/mol): -1568.136205874
Atomization free energy at 298.15 K (kcal/mol): -1453.48027143