Molecule SMILES: Cc1ccn(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.04031, 1.16273, 0.90798
Dipole moment mu (Debye): 2.275
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0153
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1236.8548
Zero-point vibrational energy (Hartree): 0.125253
Internal energy at 0 K (Hartree): -434.142924
Internal energy at 298.15 K (Hartree): -434.13432
Enthalpy at 298.15 K (Hartree): -434.133376
Free energy at 298.15 K (Hartree): -434.176636
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1625.870171419
Atomization energy at 298.15 K (kcal/mol): -1634.691065432
Atomization enthalpy at 298.15 K (kcal/mol): -1643.580985435
Atomization free energy at 298.15 K (kcal/mol): -1516.901978551