Molecule SMILES: COC(C)C1NC1C
Rotational constants A, B, C (GHz): 3.47517, 1.22113, 1.20355
Dipole moment mu (Debye): 0.8512
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1163.2774
Zero-point vibrational energy (Hartree): 0.187246
Internal energy at 0 K (Hartree): -366.226129
Internal energy at 298.15 K (Hartree): -366.216464
Enthalpy at 298.15 K (Hartree): -366.215519
Free energy at 298.15 K (Hartree): -366.261079
Heat capacity at 298.15 K (cal/mol K): 34.641
Atomization energy at 0 K (kcal/mol): -1878.4532115721
Atomization energy at 298.15 K (kcal/mol): -1891.051709765
Atomization enthalpy at 298.15 K (kcal/mol): -1902.906609793
Atomization free energy at 298.15 K (kcal/mol): -1739.892321773