Molecule SMILES: OC1C2CC3(O)CN2C13
Rotational constants A, B, C (GHz): 2.71025, 1.77893, 1.45084
Dipole moment mu (Debye): 2.4019
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 946.7799
Zero-point vibrational energy (Hartree): 0.149192
Internal energy at 0 K (Hartree): -439.024333
Internal energy at 298.15 K (Hartree): -439.017088
Enthalpy at 298.15 K (Hartree): -439.016144
Free energy at 298.15 K (Hartree): -439.055492
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1711.9857415251
Atomization energy at 298.15 K (kcal/mol): -1723.4371532661
Atomization enthalpy at 298.15 K (kcal/mol): -1733.513065279
Atomization free energy at 298.15 K (kcal/mol): -1588.404746574