Molecule SMILES: Cn1c2nnnn2nn1
Rotational constants A, B, C (GHz): 3.76908, 1.77385, 1.21549
Dipole moment mu (Debye): 5.429
Isotropic polarizability alpha (Bohr^3): 61.91
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.069
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 914.7512
Zero-point vibrational energy (Hartree): 0.079347
Internal energy at 0 K (Hartree): -461.078532
Internal energy at 298.15 K (Hartree): -461.071918
Enthalpy at 298.15 K (Hartree): -461.070973
Free energy at 298.15 K (Hartree): -461.110129
Heat capacity at 298.15 K (cal/mol K): 23.452
Atomization energy at 0 K (kcal/mol): -1127.722779278
Atomization energy at 298.15 K (kcal/mol): -1134.236322698
Atomization enthalpy at 298.15 K (kcal/mol): -1140.753631172
Atomization free energy at 298.15 K (kcal/mol): -1043.192924415