Molecule SMILES: c1c(cn[nH]1)C(=O)N
Rotational constants A, B, C (GHz): 5.22536, 1.55086, 1.19831
Dipole moment mu (Debye): 1.7138
Isotropic polarizability alpha (Bohr^3): 60.74
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 917.6438
Zero-point vibrational energy (Hartree): 0.098477
Internal energy at 0 K (Hartree): -394.836608
Internal energy at 298.15 K (Hartree): -394.829719
Enthalpy at 298.15 K (Hartree): -394.828774
Free energy at 298.15 K (Hartree): -394.8681
Heat capacity at 298.15 K (cal/mol K): 25.245
Atomization energy at 0 K (kcal/mol): -1337.844795437
Atomization energy at 298.15 K (kcal/mol): -1345.075581644
Atomization enthalpy at 298.15 K (kcal/mol): -1352.186513632
Atomization free energy at 298.15 K (kcal/mol): -1249.981612766