Molecule SMILES: Cc1c(n[nH]n1)C(=O)N
Rotational constants A, B, C (GHz): 2.72541, 1.5653, 1.00034
Dipole moment mu (Debye): 3.1469
Isotropic polarizability alpha (Bohr^3): 68.48
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1109.9954
Zero-point vibrational energy (Hartree): 0.114058
Internal energy at 0 K (Hartree): -450.179069
Internal energy at 298.15 K (Hartree): -450.170421
Enthalpy at 298.15 K (Hartree): -450.169476
Free energy at 298.15 K (Hartree): -450.213032
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1499.94731288
Atomization energy at 298.15 K (kcal/mol): -1507.851416244
Atomization enthalpy at 298.15 K (kcal/mol): -1516.147712733
Atomization free energy at 298.15 K (kcal/mol): -1397.513998738