Molecule SMILES: OC1C2CC3NC3C12O
Rotational constants A, B, C (GHz): 2.20936, 1.8194, 1.55105
Dipole moment mu (Debye): 2.876
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 959.675
Zero-point vibrational energy (Hartree): 0.149009
Internal energy at 0 K (Hartree): -439.040664
Internal energy at 298.15 K (Hartree): -439.0332
Enthalpy at 298.15 K (Hartree): -439.032256
Free energy at 298.15 K (Hartree): -439.072083
Heat capacity at 298.15 K (cal/mol K): 30.706
Atomization energy at 0 K (kcal/mol): -1722.233591004
Atomization energy at 298.15 K (kcal/mol): -1733.5475782741
Atomization enthalpy at 298.15 K (kcal/mol): -1743.623490287
Atomization free energy at 298.15 K (kcal/mol): -1598.8157483931