Molecule SMILES: CCC(C)CC(C)OC
Rotational constants A, B, C (GHz): 2.68579, 0.74213, 0.69198
Dipole moment mu (Debye): 0.9903
Isotropic polarizability alpha (Bohr^3): 93.53
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1872.5165
Zero-point vibrational energy (Hartree): 0.248894
Internal energy at 0 K (Hartree): -390.698426
Internal energy at 298.15 K (Hartree): -390.686162
Enthalpy at 298.15 K (Hartree): -390.685218
Free energy at 298.15 K (Hartree): -390.737198
Heat capacity at 298.15 K (cal/mol K): 43.732
Atomization energy at 0 K (kcal/mol): -2418.894710313
Atomization energy at 298.15 K (kcal/mol): -2435.1948840971
Atomization enthalpy at 298.15 K (kcal/mol): -2450.607760155
Atomization free energy at 298.15 K (kcal/mol): -2240.485743996