Molecule SMILES: CC1C2CC3COC1C23
Rotational constants A, B, C (GHz): 2.52555, 1.88406, 1.54242
Dipole moment mu (Debye): 1.5202
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 979.6743
Zero-point vibrational energy (Hartree): 0.184996
Internal energy at 0 K (Hartree): -387.075514
Internal energy at 298.15 K (Hartree): -387.068025
Enthalpy at 298.15 K (Hartree): -387.067081
Free energy at 298.15 K (Hartree): -387.107316
Heat capacity at 298.15 K (cal/mol K): 30.332
Atomization energy at 0 K (kcal/mol): -2029.0396838471
Atomization energy at 298.15 K (kcal/mol): -2043.0048966421
Atomization enthalpy at 298.15 K (kcal/mol): -2054.85979667
Atomization free energy at 298.15 K (kcal/mol): -1886.3698651161