Molecule SMILES: CCC(=O)COC
Rotational constants A, B, C (GHz): 8.41075, 1.18516, 1.0677
Dipole moment mu (Debye): 3.4827
Isotropic polarizability alpha (Bohr^3): 62.09
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.235
Electronic spatial extent r2 (Bohr^2): 1119.7258
Zero-point vibrational energy (Hartree): 0.145021
Internal energy at 0 K (Hartree): -346.861026
Internal energy at 298.15 K (Hartree): -346.852067
Enthalpy at 298.15 K (Hartree): -346.851122
Free energy at 298.15 K (Hartree): -346.895676
Heat capacity at 298.15 K (cal/mol K): 29.599
Atomization energy at 0 K (kcal/mol): -1565.809402502
Atomization energy at 298.15 K (kcal/mol): -1575.296083564
Atomization enthalpy at 298.15 K (kcal/mol): -1584.779627081
Atomization free energy at 298.15 K (kcal/mol): -1456.295904313