Molecule SMILES: CCC1COC(C)(C)C1
Rotational constants A, B, C (GHz): 3.40532, 0.90635, 0.87984
Dipole moment mu (Debye): 1.4948
Isotropic polarizability alpha (Bohr^3): 88.89
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1526.4026
Zero-point vibrational energy (Hartree): 0.227957
Internal energy at 0 K (Hartree): -389.518694
Internal energy at 298.15 K (Hartree): -389.508345
Enthalpy at 298.15 K (Hartree): -389.507401
Free energy at 298.15 K (Hartree): -389.554103
Heat capacity at 298.15 K (cal/mol K): 39.25
Atomization energy at 0 K (kcal/mol): -2306.453882639
Atomization energy at 298.15 K (kcal/mol): -2322.1786306701
Atomization enthalpy at 298.15 K (kcal/mol): -2336.405514718
Atomization free energy at 298.15 K (kcal/mol): -2139.305565327