Molecule SMILES: O=CC12CC1OCOC2
Rotational constants A, B, C (GHz): 2.92862, 1.4222, 1.1716
Dipole moment mu (Debye): 1.5782
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1061.8728
Zero-point vibrational energy (Hartree): 0.136432
Internal energy at 0 K (Hartree): -458.9536
Internal energy at 298.15 K (Hartree): -458.945908
Enthalpy at 298.15 K (Hartree): -458.944963
Free energy at 298.15 K (Hartree): -458.985961
Heat capacity at 298.15 K (cal/mol K): 29.143
Atomization energy at 0 K (kcal/mol): -1679.8710859231
Atomization energy at 298.15 K (kcal/mol): -1690.153448397
Atomization enthalpy at 298.15 K (kcal/mol): -1699.635736896
Atomization free energy at 298.15 K (kcal/mol): -1563.781920923