Molecule SMILES: CC(=O)C1OCCCO1
Rotational constants A, B, C (GHz): 3.25079, 1.12605, 1.0445
Dipole moment mu (Debye): 3.7623
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1232.2516
Zero-point vibrational energy (Hartree): 0.158732
Internal energy at 0 K (Hartree): -460.183571
Internal energy at 298.15 K (Hartree): -460.174734
Enthalpy at 298.15 K (Hartree): -460.17379
Free energy at 298.15 K (Hartree): -460.217831
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1823.837338248
Atomization energy at 298.15 K (kcal/mol): -1835.178308405
Atomization enthalpy at 298.15 K (kcal/mol): -1845.847216423
Atomization free energy at 298.15 K (kcal/mol): -1695.568851067