Molecule SMILES: CCC(COC)C(C)C
Rotational constants A, B, C (GHz): 2.00545, 1.014, 0.7213
Dipole moment mu (Debye): 1.0206
Isotropic polarizability alpha (Bohr^3): 93.66
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1715.4825
Zero-point vibrational energy (Hartree): 0.249478
Internal energy at 0 K (Hartree): -390.689805
Internal energy at 298.15 K (Hartree): -390.677795
Enthalpy at 298.15 K (Hartree): -390.676851
Free energy at 298.15 K (Hartree): -390.727399
Heat capacity at 298.15 K (cal/mol K): 43.369
Atomization energy at 0 K (kcal/mol): -2413.484955224
Atomization energy at 298.15 K (kcal/mol): -2429.9445162941
Atomization enthalpy at 298.15 K (kcal/mol): -2445.357392352
Atomization free energy at 298.15 K (kcal/mol): -2234.336783305