Molecule SMILES: CC(=O)C1COCC1O
Rotational constants A, B, C (GHz): 2.2863, 1.54209, 1.17248
Dipole moment mu (Debye): 3.2254
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1122.9468
Zero-point vibrational energy (Hartree): 0.15865
Internal energy at 0 K (Hartree): -460.181447
Internal energy at 298.15 K (Hartree): -460.172369
Enthalpy at 298.15 K (Hartree): -460.171425
Free energy at 298.15 K (Hartree): -460.216079
Heat capacity at 298.15 K (cal/mol K): 32.927
Atomization energy at 0 K (kcal/mol): -1822.5045091321
Atomization energy at 298.15 K (kcal/mol): -1833.69424962
Atomization enthalpy at 298.15 K (kcal/mol): -1844.363157638
Atomization free energy at 298.15 K (kcal/mol): -1694.469455299