Molecule SMILES: OC12C3NC1CC(=O)C23
Rotational constants A, B, C (GHz): 2.82967, 1.58235, 1.41257
Dipole moment mu (Debye): 1.6625
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 955.511
Zero-point vibrational energy (Hartree): 0.125304
Internal energy at 0 K (Hartree): -437.861146
Internal energy at 298.15 K (Hartree): -437.854031
Enthalpy at 298.15 K (Hartree): -437.853086
Free energy at 298.15 K (Hartree): -437.892496
Heat capacity at 298.15 K (cal/mol K): 28.552
Atomization energy at 0 K (kcal/mol): -1609.9270502561
Atomization energy at 298.15 K (kcal/mol): -1619.6829326791
Atomization enthalpy at 298.15 K (kcal/mol): -1628.572225173
Atomization free energy at 298.15 K (kcal/mol): -1499.836871296