Molecule SMILES: CC12NC3COC1C23O
Rotational constants A, B, C (GHz): 2.38059, 1.78033, 1.4947
Dipole moment mu (Debye): 1.73
Isotropic polarizability alpha (Bohr^3): 71.53
HOMO energy (Hartree): -0.2138
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.2806
Electronic spatial extent r2 (Bohr^2): 977.5928
Zero-point vibrational energy (Hartree): 0.147873
Internal energy at 0 K (Hartree): -439.02623
Internal energy at 298.15 K (Hartree): -439.01831
Enthalpy at 298.15 K (Hartree): -439.017366
Free energy at 298.15 K (Hartree): -439.058151
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1713.176126098
Atomization energy at 298.15 K (kcal/mol): -1724.203969264
Atomization enthalpy at 298.15 K (kcal/mol): -1734.279881277
Atomization free energy at 298.15 K (kcal/mol): -1590.073293005