Molecule SMILES: Cn1cc(nc1)C(=O)N
Rotational constants A, B, C (GHz): 4.40821, 1.06145, 0.86011
Dipole moment mu (Debye): 4.5893
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.2317
Electronic spatial extent r2 (Bohr^2): 1294.1168
Zero-point vibrational energy (Hartree): 0.125816
Internal energy at 0 K (Hartree): -434.147485
Internal energy at 298.15 K (Hartree): -434.138712
Enthalpy at 298.15 K (Hartree): -434.137768
Free energy at 298.15 K (Hartree): -434.181725
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -1628.732239968
Atomization energy at 298.15 K (kcal/mol): -1637.44708496
Atomization enthalpy at 298.15 K (kcal/mol): -1646.337004963
Atomization free energy at 298.15 K (kcal/mol): -1520.095371852