Molecule SMILES: CCC(C)C1(C)COC1
Rotational constants A, B, C (GHz): 2.56554, 1.02452, 0.95238
Dipole moment mu (Debye): 1.9833
Isotropic polarizability alpha (Bohr^3): 87.93
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1439.9416
Zero-point vibrational energy (Hartree): 0.227207
Internal energy at 0 K (Hartree): -389.479969
Internal energy at 298.15 K (Hartree): -389.469203
Enthalpy at 298.15 K (Hartree): -389.468259
Free energy at 298.15 K (Hartree): -389.515948
Heat capacity at 298.15 K (cal/mol K): 39.727
Atomization energy at 0 K (kcal/mol): -2282.153596614
Atomization energy at 298.15 K (kcal/mol): -2297.6166733921
Atomization enthalpy at 298.15 K (kcal/mol): -2311.84355744
Atomization free energy at 298.15 K (kcal/mol): -2115.3629594321