Molecule SMILES: Cc1[nH]cc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.11297, 1.08766, 0.86483
Dipole moment mu (Debye): 4.7305
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1286.4336
Zero-point vibrational energy (Hartree): 0.125589
Internal energy at 0 K (Hartree): -434.159382
Internal energy at 298.15 K (Hartree): -434.150567
Enthalpy at 298.15 K (Hartree): -434.149623
Free energy at 298.15 K (Hartree): -434.193417
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1636.197714541
Atomization energy at 298.15 K (kcal/mol): -1644.8862041551
Atomization enthalpy at 298.15 K (kcal/mol): -1653.776124158
Atomization free energy at 298.15 K (kcal/mol): -1527.43220708