Molecule SMILES: CCC(C)OCC(C)C
Rotational constants A, B, C (GHz): 2.51273, 0.75907, 0.68871
Dipole moment mu (Debye): 0.8677
Isotropic polarizability alpha (Bohr^3): 93.72
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1880.5014
Zero-point vibrational energy (Hartree): 0.248702
Internal energy at 0 K (Hartree): -390.70709
Internal energy at 298.15 K (Hartree): -390.694904
Enthalpy at 298.15 K (Hartree): -390.69396
Free energy at 298.15 K (Hartree): -390.745415
Heat capacity at 298.15 K (cal/mol K): 43.823
Atomization energy at 0 K (kcal/mol): -2424.331448289
Atomization energy at 298.15 K (kcal/mol): -2440.6805677751
Atomization enthalpy at 298.15 K (kcal/mol): -2456.093443833
Atomization free energy at 298.15 K (kcal/mol): -2245.641985449