Molecule SMILES: CC12COC(C1)OC2
Rotational constants A, B, C (GHz): 3.37888, 2.25519, 1.90563
Dipole moment mu (Debye): 2.5879
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 786.0981
Zero-point vibrational energy (Hartree): 0.156072
Internal energy at 0 K (Hartree): -384.953299
Internal energy at 298.15 K (Hartree): -384.946665
Enthalpy at 298.15 K (Hartree): -384.945721
Free energy at 298.15 K (Hartree): -384.983647
Heat capacity at 298.15 K (cal/mol K): 26.793
Atomization energy at 0 K (kcal/mol): -1719.8634895111
Atomization energy at 298.15 K (kcal/mol): -1731.698309251
Atomization enthalpy at 298.15 K (kcal/mol): -1741.774848773
Atomization free energy at 298.15 K (kcal/mol): -1598.523329199