Molecule SMILES: CCOCC1(C)NC1C
Rotational constants A, B, C (GHz): 3.17307, 0.78951, 0.7086
Dipole moment mu (Debye): 1.3601
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 1747.2952
Zero-point vibrational energy (Hartree): 0.21487
Internal energy at 0 K (Hartree): -405.526733
Internal energy at 298.15 K (Hartree): -405.515561
Enthalpy at 298.15 K (Hartree): -405.514616
Free energy at 298.15 K (Hartree): -405.563661
Heat capacity at 298.15 K (cal/mol K): 40.036
Atomization energy at 0 K (kcal/mol): -2162.894256146
Atomization energy at 298.15 K (kcal/mol): -2177.213384017
Atomization enthalpy at 298.15 K (kcal/mol): -2190.846644551
Atomization free energy at 298.15 K (kcal/mol): -2003.0764989721