Molecule SMILES: Cn1ccnc1
Rotational constants A, B, C (GHz): 9.19623, 3.61466, 2.63799
Dipole moment mu (Debye): 3.9054
Isotropic polarizability alpha (Bohr^3): 51.11
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 488.8221
Zero-point vibrational energy (Hartree): 0.098859
Internal energy at 0 K (Hartree): -265.44727
Internal energy at 298.15 K (Hartree): -265.441887
Enthalpy at 298.15 K (Hartree): -265.440943
Free energy at 298.15 K (Hartree): -265.476219
Heat capacity at 298.15 K (cal/mol K): 18.783
Atomization energy at 0 K (kcal/mol): -1186.507822398
Atomization energy at 298.15 K (kcal/mol): -1193.795084415
Atomization enthalpy at 298.15 K (kcal/mol): -1200.314902925
Atomization free energy at 298.15 K (kcal/mol): -1109.181770855