Molecule SMILES: O=CC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 2.78271, 1.50216, 1.26122
Dipole moment mu (Debye): 3.7597
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 992.7177
Zero-point vibrational energy (Hartree): 0.100916
Internal energy at 0 K (Hartree): -436.63716
Internal energy at 298.15 K (Hartree): -436.63006
Enthalpy at 298.15 K (Hartree): -436.629116
Free energy at 298.15 K (Hartree): -436.669229
Heat capacity at 298.15 K (cal/mol K): 26.477
Atomization energy at 0 K (kcal/mol): -1469.716439296
Atomization energy at 298.15 K (kcal/mol): -1477.7046288661
Atomization enthalpy at 298.15 K (kcal/mol): -1485.408556859
Atomization free energy at 298.15 K (kcal/mol): -1373.448401079