Molecule SMILES: CC1C2OC1C1(C)CC21
Rotational constants A, B, C (GHz): 3.27517, 1.42169, 1.30879
Dipole moment mu (Debye): 1.5592
Isotropic polarizability alpha (Bohr^3): 81.46
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1092.2251
Zero-point vibrational energy (Hartree): 0.183315
Internal energy at 0 K (Hartree): -387.045344
Internal energy at 298.15 K (Hartree): -387.037372
Enthalpy at 298.15 K (Hartree): -387.036428
Free energy at 298.15 K (Hartree): -387.077124
Heat capacity at 298.15 K (cal/mol K): 32.679
Atomization energy at 0 K (kcal/mol): -2010.1077373171
Atomization energy at 298.15 K (kcal/mol): -2023.769863265
Atomization enthalpy at 298.15 K (kcal/mol): -2035.624763293
Atomization free energy at 298.15 K (kcal/mol): -1867.424113388