Molecule SMILES: CCCC(OC)C1CN1
Rotational constants A, B, C (GHz): 2.54059, 0.93462, 0.74772
Dipole moment mu (Debye): 2.4672
Isotropic polarizability alpha (Bohr^3): 86.09
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1635.781
Zero-point vibrational energy (Hartree): 0.216187
Internal energy at 0 K (Hartree): -405.515366
Internal energy at 298.15 K (Hartree): -405.504466
Enthalpy at 298.15 K (Hartree): -405.503522
Free energy at 298.15 K (Hartree): -405.552219
Heat capacity at 298.15 K (cal/mol K): 38.792
Atomization energy at 0 K (kcal/mol): -2155.761361343
Atomization energy at 298.15 K (kcal/mol): -2170.251171662
Atomization enthalpy at 298.15 K (kcal/mol): -2183.885059705
Atomization free energy at 298.15 K (kcal/mol): -1995.896540994