Molecule SMILES: OC12CC34COC(C13)C24
Rotational constants A, B, C (GHz): 3.93291, 1.62731, 1.36422
Dipole moment mu (Debye): 2.2963
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 932.8145
Zero-point vibrational energy (Hartree): 0.137167
Internal energy at 0 K (Hartree): -421.727606
Internal energy at 298.15 K (Hartree): -421.721029
Enthalpy at 298.15 K (Hartree): -421.720084
Free energy at 298.15 K (Hartree): -421.758081
Heat capacity at 298.15 K (cal/mol K): 27.652
Atomization energy at 0 K (kcal/mol): -1674.73366974
Atomization energy at 298.15 K (kcal/mol): -1685.7163322581
Atomization enthalpy at 298.15 K (kcal/mol): -1695.198620757
Atomization free energy at 298.15 K (kcal/mol): -1557.717046438