Molecule SMILES: CC12OC1C1(O)CC21
Rotational constants A, B, C (GHz): 4.08346, 1.69631, 1.67961
Dipole moment mu (Debye): 0.7599
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0661
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 849.9375
Zero-point vibrational energy (Hartree): 0.128438
Internal energy at 0 K (Hartree): -383.659917
Internal energy at 298.15 K (Hartree): -383.652591
Enthalpy at 298.15 K (Hartree): -383.651647
Free energy at 298.15 K (Hartree): -383.69085
Heat capacity at 298.15 K (cal/mol K): 28.968
Atomization energy at 0 K (kcal/mol): -1536.1062639871
Atomization energy at 298.15 K (kcal/mol): -1545.729742011
Atomization enthalpy at 298.15 K (kcal/mol): -1554.620289523
Atomization free energy at 298.15 K (kcal/mol): -1428.504158212