Molecule SMILES: CCCOC(C)C1CN1
Rotational constants A, B, C (GHz): 2.8647, 0.80467, 0.6834
Dipole moment mu (Debye): 2.5289
Isotropic polarizability alpha (Bohr^3): 86.56
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1768.19
Zero-point vibrational energy (Hartree): 0.216019
Internal energy at 0 K (Hartree): -405.522581
Internal energy at 298.15 K (Hartree): -405.51168
Enthalpy at 298.15 K (Hartree): -405.510736
Free energy at 298.15 K (Hartree): -405.559733
Heat capacity at 298.15 K (cal/mol K): 38.856
Atomization energy at 0 K (kcal/mol): -2160.2888387781
Atomization energy at 298.15 K (kcal/mol): -2174.7780215881
Atomization enthalpy at 298.15 K (kcal/mol): -2188.411909631
Atomization free energy at 298.15 K (kcal/mol): -2000.61164362