Molecule SMILES: C(=O)c1c(non1)N
Rotational constants A, B, C (GHz): 3.62417, 1.90342, 1.24963
Dipole moment mu (Debye): 5.0225
Isotropic polarizability alpha (Bohr^3): 55.27
HOMO energy (Hartree): -0.2699
LUMO energy (Hartree): -0.0916
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 862.6367
Zero-point vibrational energy (Hartree): 0.071899
Internal energy at 0 K (Hartree): -430.676386
Internal energy at 298.15 K (Hartree): -430.669567
Enthalpy at 298.15 K (Hartree): -430.668623
Free energy at 298.15 K (Hartree): -430.707667
Heat capacity at 298.15 K (cal/mol K): 24.095
Atomization energy at 0 K (kcal/mol): -1100.97081559
Atomization energy at 298.15 K (kcal/mol): -1106.46779443
Atomization enthalpy at 298.15 K (kcal/mol): -1112.393361917
Atomization free energy at 298.15 K (kcal/mol): -1026.09016662