Molecule SMILES: CNc1cccc(c1)N
Rotational constants A, B, C (GHz): 3.58492, 1.10151, 0.84991
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 90.23
HOMO energy (Hartree): -0.1815
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1359.6052
Zero-point vibrational energy (Hartree): 0.161645
Internal energy at 0 K (Hartree): -382.134863
Internal energy at 298.15 K (Hartree): -382.126174
Enthalpy at 298.15 K (Hartree): -382.12523
Free energy at 298.15 K (Hartree): -382.167776
Heat capacity at 298.15 K (cal/mol K): 33.915
Atomization energy at 0 K (kcal/mol): -1905.749225563
Atomization energy at 298.15 K (kcal/mol): -1917.1836945611
Atomization enthalpy at 298.15 K (kcal/mol): -1927.852602579
Atomization free energy at 298.15 K (kcal/mol): -1776.787340937