Molecule SMILES: O=CC1CCOC2CC12
Rotational constants A, B, C (GHz): 3.04579, 1.26411, 0.99277
Dipole moment mu (Debye): 1.6232
Isotropic polarizability alpha (Bohr^3): 75.68
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1191.6153
Zero-point vibrational energy (Hartree): 0.160105
Internal energy at 0 K (Hartree): -423.021421
Internal energy at 298.15 K (Hartree): -423.013343
Enthalpy at 298.15 K (Hartree): -423.012399
Free energy at 298.15 K (Hartree): -423.054679
Heat capacity at 298.15 K (cal/mol K): 30.715
Atomization energy at 0 K (kcal/mol): -1858.762606661
Atomization energy at 298.15 K (kcal/mol): -1870.5804836581
Atomization enthalpy at 298.15 K (kcal/mol): -1881.249391676
Atomization free energy at 298.15 K (kcal/mol): -1730.121379134