Molecule SMILES: CC1C2CC3OC3C1O2
Rotational constants A, B, C (GHz): 2.274, 1.98141, 1.67177
Dipole moment mu (Debye): 0.5749
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 932.4017
Zero-point vibrational energy (Hartree): 0.161046
Internal energy at 0 K (Hartree): -422.992331
Internal energy at 298.15 K (Hartree): -422.98508
Enthalpy at 298.15 K (Hartree): -422.984136
Free energy at 298.15 K (Hartree): -423.023642
Heat capacity at 298.15 K (cal/mol K): 29.464
Atomization energy at 0 K (kcal/mol): -1840.508369851
Atomization energy at 298.15 K (kcal/mol): -1852.845196791
Atomization enthalpy at 298.15 K (kcal/mol): -1863.514104809
Atomization free energy at 298.15 K (kcal/mol): -1710.6453823011