Molecule SMILES: CCOC1CC(C1)(C)C
Rotational constants A, B, C (GHz): 4.0899, 0.73196, 0.71512
Dipole moment mu (Debye): 0.9378
Isotropic polarizability alpha (Bohr^3): 90.76
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.3238
Electronic spatial extent r2 (Bohr^2): 1775.5885
Zero-point vibrational energy (Hartree): 0.22663
Internal energy at 0 K (Hartree): -389.489384
Internal energy at 298.15 K (Hartree): -389.478674
Enthalpy at 298.15 K (Hartree): -389.47773
Free energy at 298.15 K (Hartree): -389.525299
Heat capacity at 298.15 K (cal/mol K): 40.03
Atomization energy at 0 K (kcal/mol): -2288.061593849
Atomization energy at 298.15 K (kcal/mol): -2303.559811131
Atomization enthalpy at 298.15 K (kcal/mol): -2317.786695179
Atomization free energy at 298.15 K (kcal/mol): -2121.230796091