Molecule SMILES: CCOC(C)CN1CC1
Rotational constants A, B, C (GHz): 2.08892, 1.0129, 0.75581
Dipole moment mu (Debye): 1.774
Isotropic polarizability alpha (Bohr^3): 87.87
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1631.7998
Zero-point vibrational energy (Hartree): 0.215009
Internal energy at 0 K (Hartree): -405.513527
Internal energy at 298.15 K (Hartree): -405.502631
Enthalpy at 298.15 K (Hartree): -405.501686
Free energy at 298.15 K (Hartree): -405.550703
Heat capacity at 298.15 K (cal/mol K): 38.959
Atomization energy at 0 K (kcal/mol): -2154.6073722921
Atomization energy at 298.15 K (kcal/mol): -2169.099692647
Atomization enthalpy at 298.15 K (kcal/mol): -2182.732953181
Atomization free energy at 298.15 K (kcal/mol): -1994.94523735