Molecule SMILES: CC1C2COC(C)CC12
Rotational constants A, B, C (GHz): 2.63871, 1.32028, 1.22971
Dipole moment mu (Debye): 1.1748
Isotropic polarizability alpha (Bohr^3): 85.22
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1193.4369
Zero-point vibrational energy (Hartree): 0.207219
Internal energy at 0 K (Hartree): -388.294397
Internal energy at 298.15 K (Hartree): -388.285537
Enthalpy at 298.15 K (Hartree): -388.284593
Free energy at 298.15 K (Hartree): -388.32742
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -2166.0481163801
Atomization energy at 298.15 K (kcal/mol): -2180.930119824
Atomization enthalpy at 298.15 K (kcal/mol): -2193.971011862
Atomization free energy at 298.15 K (kcal/mol): -2010.7735243661