Molecule SMILES: CC1C2OC3(C)CN1C23
Rotational constants A, B, C (GHz): 3.29141, 1.52555, 1.43698
Dipole moment mu (Debye): 0.6498
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2077
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1019.4942
Zero-point vibrational energy (Hartree): 0.170988
Internal energy at 0 K (Hartree): -403.08804
Internal energy at 298.15 K (Hartree): -403.08015
Enthalpy at 298.15 K (Hartree): -403.079205
Free energy at 298.15 K (Hartree): -403.119886
Heat capacity at 298.15 K (cal/mol K): 31.662
Atomization energy at 0 K (kcal/mol): -1888.295690237
Atomization energy at 298.15 K (kcal/mol): -1901.12009167
Atomization enthalpy at 298.15 K (kcal/mol): -1912.381368184
Atomization free energy at 298.15 K (kcal/mol): -1752.030855869