Molecule SMILES: Cc1c(c[nH]n1)N
Rotational constants A, B, C (GHz): 3.7373, 3.28919, 1.77295
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.1916
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 688.8918
Zero-point vibrational energy (Hartree): 0.115244
Internal energy at 0 K (Hartree): -320.777491
Internal energy at 298.15 K (Hartree): -320.770465
Enthalpy at 298.15 K (Hartree): -320.769521
Free energy at 298.15 K (Hartree): -320.808243
Heat capacity at 298.15 K (cal/mol K): 25.509
Atomization energy at 0 K (kcal/mol): -1340.929629681
Atomization energy at 298.15 K (kcal/mol): -1348.962999899
Atomization enthalpy at 298.15 K (kcal/mol): -1356.66818291
Atomization free energy at 298.15 K (kcal/mol): -1248.614270655