Molecule SMILES: CC1C2CC3OC2CC13
Rotational constants A, B, C (GHz): 3.00871, 1.80198, 1.54926
Dipole moment mu (Debye): 1.568
Isotropic polarizability alpha (Bohr^3): 80.02
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 957.0972
Zero-point vibrational energy (Hartree): 0.187292
Internal energy at 0 K (Hartree): -387.08517
Internal energy at 298.15 K (Hartree): -387.078557
Enthalpy at 298.15 K (Hartree): -387.077613
Free energy at 298.15 K (Hartree): -387.115759
Heat capacity at 298.15 K (cal/mol K): 28.844
Atomization energy at 0 K (kcal/mol): -2035.0989107511
Atomization energy at 298.15 K (kcal/mol): -2049.6138214301
Atomization enthalpy at 298.15 K (kcal/mol): -2061.468721458
Atomization free energy at 298.15 K (kcal/mol): -1891.6679236031