Molecule SMILES: COC(C)CC(C)C
Rotational constants A, B, C (GHz): 3.01121, 1.08959, 0.98188
Dipole moment mu (Debye): 1.0119
Isotropic polarizability alpha (Bohr^3): 82.46
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1378.8761
Zero-point vibrational energy (Hartree): 0.220478
Internal energy at 0 K (Hartree): -351.41154
Internal energy at 298.15 K (Hartree): -351.400683
Enthalpy at 298.15 K (Hartree): -351.399739
Free energy at 298.15 K (Hartree): -351.447931
Heat capacity at 298.15 K (cal/mol K): 38.804
Atomization energy at 0 K (kcal/mol): -2143.061834201
Atomization energy at 298.15 K (kcal/mol): -2157.578627407
Atomization enthalpy at 298.15 K (kcal/mol): -2171.213142959
Atomization free energy at 298.15 K (kcal/mol): -1985.656849132