Molecule SMILES: c1ccn(c1)C(=O)N
Rotational constants A, B, C (GHz): 5.06421, 1.68832, 1.27576
Dipole moment mu (Debye): 3.1167
Isotropic polarizability alpha (Bohr^3): 65.31
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 892.5699
Zero-point vibrational energy (Hartree): 0.109605
Internal energy at 0 K (Hartree): -378.794537
Internal energy at 298.15 K (Hartree): -378.787736
Enthalpy at 298.15 K (Hartree): -378.786792
Free energy at 298.15 K (Hartree): -378.825627
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1460.049035642
Atomization energy at 298.15 K (kcal/mol): -1468.224222894
Atomization enthalpy at 298.15 K (kcal/mol): -1475.928778396
Atomization free energy at 298.15 K (kcal/mol): -1365.556220386