Molecule SMILES: CCOC1(CC1)C(C)C
Rotational constants A, B, C (GHz): 2.57654, 1.0449, 0.85882
Dipole moment mu (Debye): 0.8259
Isotropic polarizability alpha (Bohr^3): 89.48
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1517.4736
Zero-point vibrational energy (Hartree): 0.226121
Internal energy at 0 K (Hartree): -389.475311
Internal energy at 298.15 K (Hartree): -389.464292
Enthalpy at 298.15 K (Hartree): -389.463348
Free energy at 298.15 K (Hartree): -389.511679
Heat capacity at 298.15 K (cal/mol K): 41.068
Atomization energy at 0 K (kcal/mol): -2279.230659692
Atomization energy at 298.15 K (kcal/mol): -2294.534976693
Atomization enthalpy at 298.15 K (kcal/mol): -2308.761860741
Atomization free energy at 298.15 K (kcal/mol): -2112.684123511