Molecule SMILES: Cn1cc(nn1)N
Rotational constants A, B, C (GHz): 7.91751, 2.07805, 1.66727
Dipole moment mu (Debye): 4.0477
Isotropic polarizability alpha (Bohr^3): 57.06
HOMO energy (Hartree): -0.2081
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 719.7891
Zero-point vibrational energy (Hartree): 0.103619
Internal energy at 0 K (Hartree): -336.813559
Internal energy at 298.15 K (Hartree): -336.806946
Enthalpy at 298.15 K (Hartree): -336.806002
Free energy at 298.15 K (Hartree): -336.843992
Heat capacity at 298.15 K (cal/mol K): 23.605
Atomization energy at 0 K (kcal/mol): -1214.958452949
Atomization energy at 298.15 K (kcal/mol): -1222.361804131
Atomization enthalpy at 298.15 K (kcal/mol): -1229.473991137
Atomization free energy at 298.15 K (kcal/mol): -1128.820292519