Molecule SMILES: CCC(C)(CC)OCC
Rotational constants A, B, C (GHz): 1.63126, 1.23116, 0.96617
Dipole moment mu (Debye): 0.9687
Isotropic polarizability alpha (Bohr^3): 92.58
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1510.5978
Zero-point vibrational energy (Hartree): 0.248648
Internal energy at 0 K (Hartree): -390.702527
Internal energy at 298.15 K (Hartree): -390.69039
Enthalpy at 298.15 K (Hartree): -390.689446
Free energy at 298.15 K (Hartree): -390.739903
Heat capacity at 298.15 K (cal/mol K): 44.356
Atomization energy at 0 K (kcal/mol): -2421.468124722
Atomization energy at 298.15 K (kcal/mol): -2437.847992149
Atomization enthalpy at 298.15 K (kcal/mol): -2453.260868207
Atomization free energy at 298.15 K (kcal/mol): -2242.183155841