Molecule SMILES: Cc1c[nH]cc1N
Rotational constants A, B, C (GHz): 3.75676, 3.12372, 1.72832
Dipole moment mu (Debye): 1.7114
Isotropic polarizability alpha (Bohr^3): 63.55
HOMO energy (Hartree): -0.1733
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 715.206
Zero-point vibrational energy (Hartree): 0.126502
Internal energy at 0 K (Hartree): -304.732336
Internal energy at 298.15 K (Hartree): -304.725068
Enthalpy at 298.15 K (Hartree): -304.724124
Free energy at 298.15 K (Hartree): -304.763129
Heat capacity at 298.15 K (cal/mol K): 26.984
Atomization energy at 0 K (kcal/mol): -1461.19863213
Atomization energy at 298.15 K (kcal/mol): -1469.9693254231
Atomization enthalpy at 298.15 K (kcal/mol): -1478.267504439
Atomization free energy at 298.15 K (kcal/mol): -1362.531627006