Molecule SMILES: Cn1ccc(n1)C(=O)N
Rotational constants A, B, C (GHz): 4.0683, 1.11602, 0.88067
Dipole moment mu (Debye): 4.8323
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2284
Electronic spatial extent r2 (Bohr^2): 1265.322
Zero-point vibrational energy (Hartree): 0.125425
Internal energy at 0 K (Hartree): -434.129941
Internal energy at 298.15 K (Hartree): -434.121014
Enthalpy at 298.15 K (Hartree): -434.12007
Free energy at 298.15 K (Hartree): -434.165195
Heat capacity at 298.15 K (cal/mol K): 31.092
Atomization energy at 0 K (kcal/mol): -1617.723222072
Atomization energy at 298.15 K (kcal/mol): -1626.341430678
Atomization enthalpy at 298.15 K (kcal/mol): -1635.231350681
Atomization free energy at 298.15 K (kcal/mol): -1509.722648082