Molecule SMILES: CC#CC(=O)OCC=O
Rotational constants A, B, C (GHz): 6.10728, 0.63151, 0.6088
Dipole moment mu (Debye): 4.7662
Isotropic polarizability alpha (Bohr^3): 74.67
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1799.0863
Zero-point vibrational energy (Hartree): 0.108372
Internal energy at 0 K (Hartree): -457.77052
Internal energy at 298.15 K (Hartree): -457.760432
Enthalpy at 298.15 K (Hartree): -457.759488
Free energy at 298.15 K (Hartree): -457.810283
Heat capacity at 298.15 K (cal/mol K): 32.538
Atomization energy at 0 K (kcal/mol): -1565.3293581171
Atomization energy at 298.15 K (kcal/mol): -1572.331103539
Atomization enthalpy at 298.15 K (kcal/mol): -1580.628027537
Atomization free energy at 298.15 K (kcal/mol): -1467.2559765071