Molecule SMILES: CC(O)C1CC2OCC12
Rotational constants A, B, C (GHz): 2.94768, 1.23901, 1.03619
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1228.2084
Zero-point vibrational energy (Hartree): 0.182164
Internal energy at 0 K (Hartree): -424.187457
Internal energy at 298.15 K (Hartree): -424.178493
Enthalpy at 298.15 K (Hartree): -424.177549
Free energy at 298.15 K (Hartree): -424.221617
Heat capacity at 298.15 K (cal/mol K): 34.001
Atomization energy at 0 K (kcal/mol): -1962.6090710711
Atomization energy at 298.15 K (kcal/mol): -1975.648080582
Atomization enthalpy at 298.15 K (kcal/mol): -1987.50298061
Atomization free energy at 298.15 K (kcal/mol): -1821.16289489