Molecule SMILES: CC1C2OC3CC2(O)C13
Rotational constants A, B, C (GHz): 2.80155, 1.7439, 1.39342
Dipole moment mu (Debye): 2.3167
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 990.1606
Zero-point vibrational energy (Hartree): 0.159975
Internal energy at 0 K (Hartree): -422.984513
Internal energy at 298.15 K (Hartree): -422.977029
Enthalpy at 298.15 K (Hartree): -422.976085
Free energy at 298.15 K (Hartree): -423.0159
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1835.6025044891
Atomization energy at 298.15 K (kcal/mol): -1847.7931218321
Atomization enthalpy at 298.15 K (kcal/mol): -1858.46202985
Atomization free energy at 298.15 K (kcal/mol): -1705.787207623