Molecule SMILES: CC(C=O)C1COC1
Rotational constants A, B, C (GHz): 3.21241, 1.47408, 1.09215
Dipole moment mu (Debye): 3.0392
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1081.3313
Zero-point vibrational energy (Hartree): 0.152018
Internal energy at 0 K (Hartree): -384.925699
Internal energy at 298.15 K (Hartree): -384.916917
Enthalpy at 298.15 K (Hartree): -384.915972
Free energy at 298.15 K (Hartree): -384.960619
Heat capacity at 298.15 K (cal/mol K): 30.087
Atomization energy at 0 K (kcal/mol): -1702.5442411111
Atomization energy at 298.15 K (kcal/mol): -1713.031171519
Atomization enthalpy at 298.15 K (kcal/mol): -1723.107083532
Atomization free energy at 298.15 K (kcal/mol): -1584.073051947