Molecule SMILES: CCC(C)OC(C)CC
Rotational constants A, B, C (GHz): 1.81121, 1.14517, 0.80227
Dipole moment mu (Debye): 0.9299
Isotropic polarizability alpha (Bohr^3): 93.34
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1617.947
Zero-point vibrational energy (Hartree): 0.24873
Internal energy at 0 K (Hartree): -390.707033
Internal energy at 298.15 K (Hartree): -390.694957
Enthalpy at 298.15 K (Hartree): -390.694013
Free energy at 298.15 K (Hartree): -390.744538
Heat capacity at 298.15 K (cal/mol K): 43.97
Atomization energy at 0 K (kcal/mol): -2424.2956802761
Atomization energy at 298.15 K (kcal/mol): -2440.7138257521
Atomization enthalpy at 298.15 K (kcal/mol): -2456.12670181
Atomization free energy at 298.15 K (kcal/mol): -2245.091660056