Molecule SMILES: COC(C)(C)C1CCO1
Rotational constants A, B, C (GHz): 2.4033, 1.25461, 1.19158
Dipole moment mu (Debye): 1.6733
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1242.2488
Zero-point vibrational energy (Hartree): 0.203141
Internal energy at 0 K (Hartree): -425.402517
Internal energy at 298.15 K (Hartree): -425.392016
Enthalpy at 298.15 K (Hartree): -425.391072
Free energy at 298.15 K (Hartree): -425.438205
Heat capacity at 298.15 K (cal/mol K): 38.306
Atomization energy at 0 K (kcal/mol): -2097.2185366971
Atomization energy at 298.15 K (kcal/mol): -2111.0701703631
Atomization enthalpy at 298.15 K (kcal/mol): -2124.111062401
Atomization free energy at 298.15 K (kcal/mol): -1943.360232496