Molecule SMILES: CCOC(C)C1CN1
Rotational constants A, B, C (GHz): 2.97049, 1.36195, 1.05522
Dipole moment mu (Debye): 2.5179
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1205.9768
Zero-point vibrational energy (Hartree): 0.187653
Internal energy at 0 K (Hartree): -366.234154
Internal energy at 298.15 K (Hartree): -366.224652
Enthalpy at 298.15 K (Hartree): -366.223707
Free energy at 298.15 K (Hartree): -366.26904
Heat capacity at 298.15 K (cal/mol K): 33.94
Atomization energy at 0 K (kcal/mol): -1883.488971297
Atomization energy at 298.15 K (kcal/mol): -1896.189753457
Atomization enthalpy at 298.15 K (kcal/mol): -1908.044653485
Atomization free energy at 298.15 K (kcal/mol): -1744.887920922