Molecule SMILES: O=COC1COC11CC1
Rotational constants A, B, C (GHz): 3.07914, 1.07327, 0.88292
Dipole moment mu (Debye): 2.8023
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2435
Electronic spatial extent r2 (Bohr^2): 1300.7078
Zero-point vibrational energy (Hartree): 0.134007
Internal energy at 0 K (Hartree): -458.941448
Internal energy at 298.15 K (Hartree): -458.932883
Enthalpy at 298.15 K (Hartree): -458.931939
Free energy at 298.15 K (Hartree): -458.975922
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1672.245596555
Atomization energy at 298.15 K (kcal/mol): -1681.9801436721
Atomization enthalpy at 298.15 K (kcal/mol): -1691.46305968
Atomization free energy at 298.15 K (kcal/mol): -1557.4823580721