Molecule SMILES: CC(=O)CC1OCCO1
Rotational constants A, B, C (GHz): 3.64971, 0.97082, 0.8724
Dipole moment mu (Debye): 3.1267
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1374.0209
Zero-point vibrational energy (Hartree): 0.157945
Internal energy at 0 K (Hartree): -460.184642
Internal energy at 298.15 K (Hartree): -460.175266
Enthalpy at 298.15 K (Hartree): -460.174322
Free energy at 298.15 K (Hartree): -460.220671
Heat capacity at 298.15 K (cal/mol K): 32.558
Atomization energy at 0 K (kcal/mol): -1824.5094003871
Atomization energy at 298.15 K (kcal/mol): -1835.5121431931
Atomization enthalpy at 298.15 K (kcal/mol): -1846.1810512111
Atomization free energy at 298.15 K (kcal/mol): -1697.350976627