Molecule SMILES: C1OC11C2CN3CC1C23
Rotational constants A, B, C (GHz): 3.49061, 1.58637, 1.44982
Dipole moment mu (Debye): 1.1526
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 949.5711
Zero-point vibrational energy (Hartree): 0.149334
Internal energy at 0 K (Hartree): -401.854903
Internal energy at 298.15 K (Hartree): -401.848258
Enthalpy at 298.15 K (Hartree): -401.847314
Free energy at 298.15 K (Hartree): -401.885728
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1742.342744418
Atomization energy at 298.15 K (kcal/mol): -1754.1712890681
Atomization enthalpy at 298.15 K (kcal/mol): -1764.247201081
Atomization free energy at 298.15 K (kcal/mol): -1618.8081851331