Molecule SMILES: c1c(nnnn1)C(=O)N
Rotational constants A, B, C (GHz): 4.12109, 1.29818, 0.9872
Dipole moment mu (Debye): 3.424
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.1121
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1071.9256
Zero-point vibrational energy (Hartree): 0.077511
Internal energy at 0 K (Hartree): -464.960909
Internal energy at 298.15 K (Hartree): -464.953501
Enthalpy at 298.15 K (Hartree): -464.952557
Free energy at 298.15 K (Hartree): -464.993256
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1214.78839801
Atomization energy at 298.15 K (kcal/mol): -1220.804326793
Atomization enthalpy at 298.15 K (kcal/mol): -1227.322262776
Atomization free energy at 298.15 K (kcal/mol): -1131.089365063