Molecule SMILES: C(COC=O)C#CC=O
Rotational constants A, B, C (GHz): 11.73585, 0.41661, 0.41486
Dipole moment mu (Debye): 2.0651
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0722
HOMO-LUMO gap (Hartree): 0.2042
Electronic spatial extent r2 (Bohr^2): 2416.3131
Zero-point vibrational energy (Hartree): 0.109235
Internal energy at 0 K (Hartree): -457.757513
Internal energy at 298.15 K (Hartree): -457.747564
Enthalpy at 298.15 K (Hartree): -457.74662
Free energy at 298.15 K (Hartree): -457.795545
Heat capacity at 298.15 K (cal/mol K): 31.654
Atomization energy at 0 K (kcal/mol): -1557.1673485541
Atomization energy at 298.15 K (kcal/mol): -1564.2563177271
Atomization enthalpy at 298.15 K (kcal/mol): -1572.553241725
Atomization free energy at 298.15 K (kcal/mol): -1458.007748865