Molecule SMILES: CCC(=O)COC=O
Rotational constants A, B, C (GHz): 6.14608, 0.95912, 0.86157
Dipole moment mu (Debye): 5.8007
Isotropic polarizability alpha (Bohr^3): 63.16
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2313
Electronic spatial extent r2 (Bohr^2): 1304.4063
Zero-point vibrational energy (Hartree): 0.127326
Internal energy at 0 K (Hartree): -420.916373
Internal energy at 298.15 K (Hartree): -420.907336
Enthalpy at 298.15 K (Hartree): -420.906392
Free energy at 298.15 K (Hartree): -420.951172
Heat capacity at 298.15 K (cal/mol K): 30.361
Atomization energy at 0 K (kcal/mol): -1560.3588593281
Atomization energy at 298.15 K (kcal/mol): -1568.908041944
Atomization enthalpy at 298.15 K (kcal/mol): -1577.798589456
Atomization free energy at 298.15 K (kcal/mol): -1454.926679675