Molecule SMILES: CC12COC1C21CCO1
Rotational constants A, B, C (GHz): 2.75778, 1.53506, 1.20923
Dipole moment mu (Debye): 1.523
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1086.4983
Zero-point vibrational energy (Hartree): 0.158434
Internal energy at 0 K (Hartree): -422.956213
Internal energy at 298.15 K (Hartree): -422.947846
Enthalpy at 298.15 K (Hartree): -422.946901
Free energy at 298.15 K (Hartree): -422.989258
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1817.8439997891
Atomization energy at 298.15 K (kcal/mol): -1829.4805266851
Atomization enthalpy at 298.15 K (kcal/mol): -1840.148807194
Atomization free energy at 298.15 K (kcal/mol): -1689.069112845