Molecule SMILES: Cn1c(cnn1)N
Rotational constants A, B, C (GHz): 4.04827, 3.40886, 1.87903
Dipole moment mu (Debye): 5.3839
Isotropic polarizability alpha (Bohr^3): 55.99
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 646.0584
Zero-point vibrational energy (Hartree): 0.103569
Internal energy at 0 K (Hartree): -336.811099
Internal energy at 298.15 K (Hartree): -336.80446
Enthalpy at 298.15 K (Hartree): -336.803515
Free energy at 298.15 K (Hartree): -336.841556
Heat capacity at 298.15 K (cal/mol K): 23.554
Atomization energy at 0 K (kcal/mol): -1213.414780809
Atomization energy at 298.15 K (kcal/mol): -1220.801816757
Atomization enthalpy at 298.15 K (kcal/mol): -1227.913376254
Atomization free energy at 298.15 K (kcal/mol): -1127.291680595