Molecule SMILES: CC(CO)C1OCCO1
Rotational constants A, B, C (GHz): 3.73148, 0.93958, 0.86758
Dipole moment mu (Debye): 2.1628
Isotropic polarizability alpha (Bohr^3): 74.95
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3319
Electronic spatial extent r2 (Bohr^2): 1407.598
Zero-point vibrational energy (Hartree): 0.181943
Internal energy at 0 K (Hartree): -461.359879
Internal energy at 298.15 K (Hartree): -461.35006
Enthalpy at 298.15 K (Hartree): -461.349116
Free energy at 298.15 K (Hartree): -461.395353
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1934.1295751061
Atomization energy at 298.15 K (kcal/mol): -1946.6314369131
Atomization enthalpy at 298.15 K (kcal/mol): -1958.486336941
Atomization free energy at 298.15 K (kcal/mol): -1793.2519220791