Molecule SMILES: OC1CC2(O)C3NC3C12
Rotational constants A, B, C (GHz): 2.52703, 1.83588, 1.36206
Dipole moment mu (Debye): 3.2732
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 970.4863
Zero-point vibrational energy (Hartree): 0.148053
Internal energy at 0 K (Hartree): -439.00661
Internal energy at 298.15 K (Hartree): -438.999048
Enthalpy at 298.15 K (Hartree): -438.998104
Free energy at 298.15 K (Hartree): -439.038067
Heat capacity at 298.15 K (cal/mol K): 31.157
Atomization energy at 0 K (kcal/mol): -1700.8643995181
Atomization energy at 298.15 K (kcal/mol): -1712.116890906
Atomization enthalpy at 298.15 K (kcal/mol): -1722.192802919
Atomization free energy at 298.15 K (kcal/mol): -1577.470402249