Molecule SMILES: OCCC1CC2C(O)C12
Rotational constants A, B, C (GHz): 2.53192, 1.38403, 1.17519
Dipole moment mu (Debye): 3.1919
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1151.433
Zero-point vibrational energy (Hartree): 0.183167
Internal energy at 0 K (Hartree): -424.181111
Internal energy at 298.15 K (Hartree): -424.172224
Enthalpy at 298.15 K (Hartree): -424.171279
Free energy at 298.15 K (Hartree): -424.214537
Heat capacity at 298.15 K (cal/mol K): 34.463
Atomization energy at 0 K (kcal/mol): -1958.6268989571
Atomization energy at 298.15 K (kcal/mol): -1971.7142266611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.56849918
Atomization free energy at 298.15 K (kcal/mol): -1816.72013117