Molecule SMILES: CC12NC3C(=O)C1C23O
Rotational constants A, B, C (GHz): 2.61042, 1.58555, 1.33424
Dipole moment mu (Debye): 3.5407
Isotropic polarizability alpha (Bohr^3): 69.64
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1002.9686
Zero-point vibrational energy (Hartree): 0.123218
Internal energy at 0 K (Hartree): -437.824387
Internal energy at 298.15 K (Hartree): -437.816404
Enthalpy at 298.15 K (Hartree): -437.81546
Free energy at 298.15 K (Hartree): -437.856589
Heat capacity at 298.15 K (cal/mol K): 30.736
Atomization energy at 0 K (kcal/mol): -1586.860446925
Atomization energy at 298.15 K (kcal/mol): -1596.071651536
Atomization enthalpy at 298.15 K (kcal/mol): -1604.961571539
Atomization free energy at 298.15 K (kcal/mol): -1477.304905633