Molecule SMILES: CC1CC1C1(C)COC1
Rotational constants A, B, C (GHz): 2.64617, 1.17815, 1.11831
Dipole moment mu (Debye): 2.0129
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1262.5836
Zero-point vibrational energy (Hartree): 0.204986
Internal energy at 0 K (Hartree): -388.257275
Internal energy at 298.15 K (Hartree): -388.247651
Enthalpy at 298.15 K (Hartree): -388.246707
Free energy at 298.15 K (Hartree): -388.291683
Heat capacity at 298.15 K (cal/mol K): 36.463
Atomization energy at 0 K (kcal/mol): -2142.7537272821
Atomization energy at 298.15 K (kcal/mol): -2157.1563138501
Atomization enthalpy at 298.15 K (kcal/mol): -2170.197205888
Atomization free energy at 298.15 K (kcal/mol): -1988.348235233