Molecule SMILES: CC1(COC1(C)C)C
Rotational constants A, B, C (GHz): 2.48584, 1.87091, 1.78515
Dipole moment mu (Debye): 1.6874
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 956.4945
Zero-point vibrational energy (Hartree): 0.197773
Internal energy at 0 K (Hartree): -350.204379
Internal energy at 298.15 K (Hartree): -350.194968
Enthalpy at 298.15 K (Hartree): -350.194024
Free energy at 298.15 K (Hartree): -350.237449
Heat capacity at 298.15 K (cal/mol K): 36.139
Atomization energy at 0 K (kcal/mol): -2013.4090621661
Atomization energy at 298.15 K (kcal/mol): -2027.0561278981
Atomization enthalpy at 298.15 K (kcal/mol): -2039.50465144
Atomization free energy at 298.15 K (kcal/mol): -1867.2910814801