Molecule SMILES: O=COC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 1.98997, 1.66813, 1.07761
Dipole moment mu (Debye): 4.4488
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0082
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1135.9622
Zero-point vibrational energy (Hartree): 0.133898
Internal energy at 0 K (Hartree): -458.941666
Internal energy at 298.15 K (Hartree): -458.933133
Enthalpy at 298.15 K (Hartree): -458.932189
Free energy at 298.15 K (Hartree): -458.975235
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -1672.3823935171
Atomization energy at 298.15 K (kcal/mol): -1682.137020922
Atomization enthalpy at 298.15 K (kcal/mol): -1691.61993693
Atomization free energy at 298.15 K (kcal/mol): -1557.0512593891