Molecule SMILES: CC12OC1CC1C(O)C21
Rotational constants A, B, C (GHz): 2.60472, 1.60793, 1.48996
Dipole moment mu (Debye): 3.2564
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1002.1494
Zero-point vibrational energy (Hartree): 0.159825
Internal energy at 0 K (Hartree): -423.006144
Internal energy at 298.15 K (Hartree): -422.998442
Enthalpy at 298.15 K (Hartree): -422.997498
Free energy at 298.15 K (Hartree): -423.037866
Heat capacity at 298.15 K (cal/mol K): 31.333
Atomization energy at 0 K (kcal/mol): -1849.1761516681
Atomization energy at 298.15 K (kcal/mol): -1861.2299720491
Atomization enthalpy at 298.15 K (kcal/mol): -1871.898880067
Atomization free energy at 298.15 K (kcal/mol): -1719.5710703171