Molecule SMILES: CC1(O)C2CC3OC3C12
Rotational constants A, B, C (GHz): 3.09854, 1.43191, 1.33738
Dipole moment mu (Debye): 1.8311
Isotropic polarizability alpha (Bohr^3): 74.31
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1035.452
Zero-point vibrational energy (Hartree): 0.158976
Internal energy at 0 K (Hartree): -422.996336
Internal energy at 298.15 K (Hartree): -422.988347
Enthalpy at 298.15 K (Hartree): -422.987403
Free energy at 298.15 K (Hartree): -423.028259
Heat capacity at 298.15 K (cal/mol K): 32.134
Atomization energy at 0 K (kcal/mol): -1843.0215433961
Atomization energy at 298.15 K (kcal/mol): -1854.895268694
Atomization enthalpy at 298.15 K (kcal/mol): -1865.564176712
Atomization free energy at 298.15 K (kcal/mol): -1713.542591354