Molecule SMILES: C1COC(OC1)CC=O
Rotational constants A, B, C (GHz): 4.1146, 0.91208, 0.78869
Dipole moment mu (Debye): 4.0364
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1433.3612
Zero-point vibrational energy (Hartree): 0.159105
Internal energy at 0 K (Hartree): -460.177204
Internal energy at 298.15 K (Hartree): -460.168582
Enthalpy at 298.15 K (Hartree): -460.167638
Free energy at 298.15 K (Hartree): -460.211607
Heat capacity at 298.15 K (cal/mol K): 31.474
Atomization energy at 0 K (kcal/mol): -1819.8419884451
Atomization energy at 298.15 K (kcal/mol): -1831.317873037
Atomization enthalpy at 298.15 K (kcal/mol): -1841.986781055
Atomization free energy at 298.15 K (kcal/mol): -1691.663235051