Molecule SMILES: CC(C)(C)C1OC1(C)C
Rotational constants A, B, C (GHz): 2.52339, 1.10122, 1.04313
Dipole moment mu (Debye): 1.653
Isotropic polarizability alpha (Bohr^3): 89.19
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 1384.6766
Zero-point vibrational energy (Hartree): 0.225012
Internal energy at 0 K (Hartree): -389.491865
Internal energy at 298.15 K (Hartree): -389.48063
Enthalpy at 298.15 K (Hartree): -389.479685
Free energy at 298.15 K (Hartree): -389.52744
Heat capacity at 298.15 K (cal/mol K): 42.565
Atomization energy at 0 K (kcal/mol): -2289.6184436781
Atomization energy at 298.15 K (kcal/mol): -2304.7872187351
Atomization enthalpy at 298.15 K (kcal/mol): -2319.013475274
Atomization free energy at 298.15 K (kcal/mol): -2122.5742928601