Molecule SMILES: C(=O)c1c(n[nH]n1)N
Rotational constants A, B, C (GHz): 3.62844, 1.90826, 1.25208
Dipole moment mu (Debye): 4.105
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0569
HOMO-LUMO gap (Hartree): 0.1827
Electronic spatial extent r2 (Bohr^2): 872.9721
Zero-point vibrational energy (Hartree): 0.085881
Internal energy at 0 K (Hartree): -410.848984
Internal energy at 298.15 K (Hartree): -410.842138
Enthalpy at 298.15 K (Hartree): -410.841194
Free energy at 298.15 K (Hartree): -410.880105
Heat capacity at 298.15 K (cal/mol K): 24.66
Atomization energy at 0 K (kcal/mol): -1197.006675477
Atomization energy at 298.15 K (kcal/mol): -1203.375264318
Atomization enthalpy at 298.15 K (kcal/mol): -1209.89382781
Atomization free energy at 298.15 K (kcal/mol): -1115.288060934