Molecule SMILES: CCC(=O)C1COC1
Rotational constants A, B, C (GHz): 5.03568, 1.15287, 1.05333
Dipole moment mu (Debye): 3.2819
Isotropic polarizability alpha (Bohr^3): 68.11
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1163.4731
Zero-point vibrational energy (Hartree): 0.152397
Internal energy at 0 K (Hartree): -384.937846
Internal energy at 298.15 K (Hartree): -384.929092
Enthalpy at 298.15 K (Hartree): -384.928148
Free energy at 298.15 K (Hartree): -384.972702
Heat capacity at 298.15 K (cal/mol K): 30.028
Atomization energy at 0 K (kcal/mol): -1710.166592934
Atomization energy at 298.15 K (kcal/mol): -1720.671093594
Atomization enthalpy at 298.15 K (kcal/mol): -1730.7476331161
Atomization free energy at 298.15 K (kcal/mol): -1591.655243194