Molecule SMILES: CC12COC1C1OC21
Rotational constants A, B, C (GHz): 3.1603, 2.50971, 1.90921
Dipole moment mu (Debye): 2.9608
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 754.9736
Zero-point vibrational energy (Hartree): 0.130063
Internal energy at 0 K (Hartree): -383.664618
Internal energy at 298.15 K (Hartree): -383.657999
Enthalpy at 298.15 K (Hartree): -383.657055
Free energy at 298.15 K (Hartree): -383.695
Heat capacity at 298.15 K (cal/mol K): 26.072
Atomization energy at 0 K (kcal/mol): -1539.0561837961
Atomization energy at 298.15 K (kcal/mol): -1549.123310683
Atomization enthalpy at 298.15 K (kcal/mol): -1558.013858195
Atomization free energy at 298.15 K (kcal/mol): -1431.108320562