Molecule SMILES: CC(=O)C1(OCCO1)C
Rotational constants A, B, C (GHz): 2.60663, 1.47436, 1.22679
Dipole moment mu (Debye): 3.5704
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1098.4813
Zero-point vibrational energy (Hartree): 0.156681
Internal energy at 0 K (Hartree): -460.187037
Internal energy at 298.15 K (Hartree): -460.17754
Enthalpy at 298.15 K (Hartree): -460.176596
Free energy at 298.15 K (Hartree): -460.222086
Heat capacity at 298.15 K (cal/mol K): 34.163
Atomization energy at 0 K (kcal/mol): -1826.0122844421
Atomization energy at 298.15 K (kcal/mol): -1836.939098659
Atomization enthalpy at 298.15 K (kcal/mol): -1847.608006677
Atomization free energy at 298.15 K (kcal/mol): -1698.2389018621