Molecule SMILES: Cn1cc(cn1)N
Rotational constants A, B, C (GHz): 7.3369, 2.04513, 1.61925
Dipole moment mu (Debye): 2.5426
Isotropic polarizability alpha (Bohr^3): 60.89
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 747.7096
Zero-point vibrational energy (Hartree): 0.115351
Internal energy at 0 K (Hartree): -320.769272
Internal energy at 298.15 K (Hartree): -320.762279
Enthalpy at 298.15 K (Hartree): -320.761335
Free energy at 298.15 K (Hartree): -320.800604
Heat capacity at 298.15 K (cal/mol K): 24.701
Atomization energy at 0 K (kcal/mol): -1335.77213321
Atomization energy at 298.15 K (kcal/mol): -1343.826211225
Atomization enthalpy at 298.15 K (kcal/mol): -1351.531394236
Atomization free energy at 298.15 K (kcal/mol): -1243.820729404