Molecule SMILES: CCC(C)C(C)COC
Rotational constants A, B, C (GHz): 3.40746, 0.70852, 0.61682
Dipole moment mu (Debye): 0.9392
Isotropic polarizability alpha (Bohr^3): 93.9
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1945.2085
Zero-point vibrational energy (Hartree): 0.249332
Internal energy at 0 K (Hartree): -390.691542
Internal energy at 298.15 K (Hartree): -390.679316
Enthalpy at 298.15 K (Hartree): -390.678372
Free energy at 298.15 K (Hartree): -390.730167
Heat capacity at 298.15 K (cal/mol K): 43.5
Atomization energy at 0 K (kcal/mol): -2414.5749383571
Atomization energy at 298.15 K (kcal/mol): -2430.8989574831
Atomization enthalpy at 298.15 K (kcal/mol): -2446.311833541
Atomization free energy at 298.15 K (kcal/mol): -2236.0737282171