Molecule SMILES: CC1COC(C)C1(C)C
Rotational constants A, B, C (GHz): 2.13971, 1.53843, 1.15668
Dipole moment mu (Debye): 1.4857
Isotropic polarizability alpha (Bohr^3): 87.85
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1233.3829
Zero-point vibrational energy (Hartree): 0.227839
Internal energy at 0 K (Hartree): -389.514454
Internal energy at 298.15 K (Hartree): -389.504098
Enthalpy at 298.15 K (Hartree): -389.503153
Free energy at 298.15 K (Hartree): -389.548765
Heat capacity at 298.15 K (cal/mol K): 39.888
Atomization energy at 0 K (kcal/mol): -2303.7932444791
Atomization energy at 298.15 K (kcal/mol): -2319.513599947
Atomization enthalpy at 298.15 K (kcal/mol): -2333.739856486
Atomization free energy at 298.15 K (kcal/mol): -2135.955922285