Molecule SMILES: CC12NC3C(OC13)C2=O
Rotational constants A, B, C (GHz): 2.41649, 2.07402, 1.6437
Dipole moment mu (Debye): 2.1842
Isotropic polarizability alpha (Bohr^3): 67.64
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 880.9915
Zero-point vibrational energy (Hartree): 0.124985
Internal energy at 0 K (Hartree): -437.836825
Internal energy at 298.15 K (Hartree): -437.829794
Enthalpy at 298.15 K (Hartree): -437.82885
Free energy at 298.15 K (Hartree): -437.868084
Heat capacity at 298.15 K (cal/mol K): 27.749
Atomization energy at 0 K (kcal/mol): -1594.665403867
Atomization energy at 298.15 K (kcal/mol): -1604.473997046
Atomization enthalpy at 298.15 K (kcal/mol): -1613.363917049
Atomization free energy at 298.15 K (kcal/mol): -1484.518121588