Molecule SMILES: CC12OCC3C1N3C2=O
Rotational constants A, B, C (GHz): 2.35581, 2.08631, 1.61116
Dipole moment mu (Debye): 3.7633
Isotropic polarizability alpha (Bohr^3): 67.69
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0116
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 894.3
Zero-point vibrational energy (Hartree): 0.124351
Internal energy at 0 K (Hartree): -437.866124
Internal energy at 298.15 K (Hartree): -437.858794
Enthalpy at 298.15 K (Hartree): -437.85785
Free energy at 298.15 K (Hartree): -437.897715
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1613.0507900581
Atomization energy at 298.15 K (kcal/mol): -1622.671758046
Atomization enthalpy at 298.15 K (kcal/mol): -1631.561678049
Atomization free energy at 298.15 K (kcal/mol): -1503.111840767