Molecule SMILES: c1c[nH]cc1N
Rotational constants A, B, C (GHz): 8.86789, 3.46013, 2.49766
Dipole moment mu (Debye): 1.8044
Isotropic polarizability alpha (Bohr^3): 51.67
HOMO energy (Hartree): -0.1741
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 500.1351
Zero-point vibrational energy (Hartree): 0.098959
Internal energy at 0 K (Hartree): -265.43852
Internal energy at 298.15 K (Hartree): -265.432959
Enthalpy at 298.15 K (Hartree): -265.432015
Free energy at 298.15 K (Hartree): -265.467025
Heat capacity at 298.15 K (cal/mol K): 20.983
Atomization energy at 0 K (kcal/mol): -1181.017118648
Atomization energy at 298.15 K (kcal/mol): -1188.192684063
Atomization enthalpy at 298.15 K (kcal/mol): -1194.712502573
Atomization free energy at 298.15 K (kcal/mol): -1103.412453109