Molecule SMILES: Cc1cc[nH]c1N
Rotational constants A, B, C (GHz): 3.62755, 3.21941, 1.7398
Dipole moment mu (Debye): 1.0524
Isotropic polarizability alpha (Bohr^3): 63.33
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0569
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 714.7866
Zero-point vibrational energy (Hartree): 0.126567
Internal energy at 0 K (Hartree): -304.735224
Internal energy at 298.15 K (Hartree): -304.727928
Enthalpy at 298.15 K (Hartree): -304.726984
Free energy at 298.15 K (Hartree): -304.76661
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1463.010878122
Atomization energy at 298.15 K (kcal/mol): -1471.764001163
Atomization enthalpy at 298.15 K (kcal/mol): -1480.062180179
Atomization free energy at 298.15 K (kcal/mol): -1364.7159858351