Molecule SMILES: CC1(O)C2OC3CC3C12
Rotational constants A, B, C (GHz): 3.17284, 1.40725, 1.34219
Dipole moment mu (Debye): 0.2791
Isotropic polarizability alpha (Bohr^3): 74.23
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1040.0297
Zero-point vibrational energy (Hartree): 0.159036
Internal energy at 0 K (Hartree): -422.97956
Internal energy at 298.15 K (Hartree): -422.971647
Enthalpy at 298.15 K (Hartree): -422.970702
Free energy at 298.15 K (Hartree): -423.01138
Heat capacity at 298.15 K (cal/mol K): 32.17
Atomization energy at 0 K (kcal/mol): -1832.494452412
Atomization energy at 298.15 K (kcal/mol): -1844.4158683941
Atomization enthalpy at 298.15 K (kcal/mol): -1855.084148903
Atomization free energy at 298.15 K (kcal/mol): -1702.950866943