Molecule SMILES: COC(C)C1(C)CCC1
Rotational constants A, B, C (GHz): 2.33282, 1.24699, 1.01191
Dipole moment mu (Debye): 1.1022
Isotropic polarizability alpha (Bohr^3): 89.12
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3289
Electronic spatial extent r2 (Bohr^2): 1356.5144
Zero-point vibrational energy (Hartree): 0.227175
Internal energy at 0 K (Hartree): -389.479384
Internal energy at 298.15 K (Hartree): -389.468749
Enthalpy at 298.15 K (Hartree): -389.467805
Free energy at 298.15 K (Hartree): -389.514807
Heat capacity at 298.15 K (cal/mol K): 39.867
Atomization energy at 0 K (kcal/mol): -2281.786503849
Atomization energy at 298.15 K (kcal/mol): -2297.3317843061
Atomization enthalpy at 298.15 K (kcal/mol): -2311.558668354
Atomization free energy at 298.15 K (kcal/mol): -2114.6469716631