Molecule SMILES: CC(=O)C1COCOC1
Rotational constants A, B, C (GHz): 3.37076, 1.05103, 0.96983
Dipole moment mu (Debye): 1.6309
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1281.4037
Zero-point vibrational energy (Hartree): 0.159465
Internal energy at 0 K (Hartree): -460.181385
Internal energy at 298.15 K (Hartree): -460.172626
Enthalpy at 298.15 K (Hartree): -460.171681
Free energy at 298.15 K (Hartree): -460.216069
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1822.4656035741
Atomization energy at 298.15 K (kcal/mol): -1833.8555194331
Atomization enthalpy at 298.15 K (kcal/mol): -1844.523799942
Atomization free energy at 298.15 K (kcal/mol): -1694.463180209