Molecule SMILES: COC1C(C)(C)C1(C)O
Rotational constants A, B, C (GHz): 1.95936, 1.3527, 1.15194
Dipole moment mu (Debye): 1.8337
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1275.1879
Zero-point vibrational energy (Hartree): 0.201144
Internal energy at 0 K (Hartree): -425.40599
Internal energy at 298.15 K (Hartree): -425.394595
Enthalpy at 298.15 K (Hartree): -425.393651
Free energy at 298.15 K (Hartree): -425.441565
Heat capacity at 298.15 K (cal/mol K): 41.662
Atomization energy at 0 K (kcal/mol): -2099.397875454
Atomization energy at 298.15 K (kcal/mol): -2112.6885160741
Atomization enthalpy at 298.15 K (kcal/mol): -2125.729408112
Atomization free energy at 298.15 K (kcal/mol): -1945.4686627361