Molecule SMILES: COCC1C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.28892, 0.99495, 0.91196
Dipole moment mu (Debye): 3.0999
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1337.4189
Zero-point vibrational energy (Hartree): 0.147282
Internal energy at 0 K (Hartree): -439.059861
Internal energy at 298.15 K (Hartree): -439.0512
Enthalpy at 298.15 K (Hartree): -439.050256
Free energy at 298.15 K (Hartree): -439.094207
Heat capacity at 298.15 K (cal/mol K): 31.423
Atomization energy at 0 K (kcal/mol): -1734.2798812771
Atomization energy at 298.15 K (kcal/mol): -1744.8427402741
Atomization enthalpy at 298.15 K (kcal/mol): -1754.918652287
Atomization free energy at 298.15 K (kcal/mol): -1612.6987575091