Molecule SMILES: CCCCC(C)(C)OC
Rotational constants A, B, C (GHz): 2.7505, 0.73664, 0.68677
Dipole moment mu (Debye): 1.077
Isotropic polarizability alpha (Bohr^3): 93.37
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3249
Electronic spatial extent r2 (Bohr^2): 1882.7642
Zero-point vibrational energy (Hartree): 0.248562
Internal energy at 0 K (Hartree): -390.699387
Internal energy at 298.15 K (Hartree): -390.687177
Enthalpy at 298.15 K (Hartree): -390.686233
Free energy at 298.15 K (Hartree): -390.737245
Heat capacity at 298.15 K (cal/mol K): 44.225
Atomization energy at 0 K (kcal/mol): -2419.4977464621
Atomization energy at 298.15 K (kcal/mol): -2435.8318057321
Atomization enthalpy at 298.15 K (kcal/mol): -2451.24468179
Atomization free energy at 298.15 K (kcal/mol): -2240.515236919