Molecule SMILES: COC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.25136, 1.49686, 1.28196
Dipole moment mu (Debye): 2.1715
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1055.7471
Zero-point vibrational energy (Hartree): 0.172366
Internal energy at 0 K (Hartree): -403.099641
Internal energy at 298.15 K (Hartree): -403.091882
Enthalpy at 298.15 K (Hartree): -403.090938
Free energy at 298.15 K (Hartree): -403.131668
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1895.575422146
Atomization energy at 298.15 K (kcal/mol): -1908.482027258
Atomization enthalpy at 298.15 K (kcal/mol): -1919.743931281
Atomization free energy at 298.15 K (kcal/mol): -1759.4241669071