Molecule SMILES: c1c(=O)onc(n1)N
Rotational constants A, B, C (GHz): 5.81676, 1.69007, 1.31139
Dipole moment mu (Debye): 4.5473
Isotropic polarizability alpha (Bohr^3): 56.46
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1474
Electronic spatial extent r2 (Bohr^2): 833.8634
Zero-point vibrational energy (Hartree): 0.072729
Internal energy at 0 K (Hartree): -430.71364
Internal energy at 298.15 K (Hartree): -430.707162
Enthalpy at 298.15 K (Hartree): -430.706217
Free energy at 298.15 K (Hartree): -430.744343
Heat capacity at 298.15 K (cal/mol K): 23.949
Atomization energy at 0 K (kcal/mol): -1124.348035876
Atomization energy at 298.15 K (kcal/mol): -1130.058995285
Atomization enthalpy at 298.15 K (kcal/mol): -1135.983935263
Atomization free energy at 298.15 K (kcal/mol): -1049.104686704