Molecule SMILES: Cn1cc(cc1N)N
Rotational constants A, B, C (GHz): 3.90061, 1.66281, 1.18198
Dipole moment mu (Debye): 1.9887
Isotropic polarizability alpha (Bohr^3): 73.19
HOMO energy (Hartree): -0.1626
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1004.3594
Zero-point vibrational energy (Hartree): 0.143461
Internal energy at 0 K (Hartree): -360.06441
Internal energy at 298.15 K (Hartree): -360.055772
Enthalpy at 298.15 K (Hartree): -360.054828
Free energy at 298.15 K (Hartree): -360.09715
Heat capacity at 298.15 K (cal/mol K): 31.766
Atomization energy at 0 K (kcal/mol): -1616.78321359
Atomization energy at 298.15 K (kcal/mol): -1626.471325041
Atomization enthalpy at 298.15 K (kcal/mol): -1635.954868558
Atomization free energy at 298.15 K (kcal/mol): -1503.217262279