Molecule SMILES: CC1OC2C3OC2(C)C13
Rotational constants A, B, C (GHz): 2.78551, 1.65055, 1.38783
Dipole moment mu (Debye): 1.5561
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1011.4314
Zero-point vibrational energy (Hartree): 0.158505
Internal energy at 0 K (Hartree): -422.972651
Internal energy at 298.15 K (Hartree): -422.964761
Enthalpy at 298.15 K (Hartree): -422.963817
Free energy at 298.15 K (Hartree): -423.004653
Heat capacity at 298.15 K (cal/mol K): 31.257
Atomization energy at 0 K (kcal/mol): -1828.158992731
Atomization energy at 298.15 K (kcal/mol): -1840.0948414201
Atomization enthalpy at 298.15 K (kcal/mol): -1850.763749438
Atomization free energy at 298.15 K (kcal/mol): -1698.7296139