Molecule SMILES: Cn1c2c(nn1)CNC2
Rotational constants A, B, C (GHz): 3.27674, 1.54922, 1.07821
Dipole moment mu (Debye): 4.3146
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1087.9034
Zero-point vibrational energy (Hartree): 0.139392
Internal energy at 0 K (Hartree): -414.170849
Internal energy at 298.15 K (Hartree): -414.163044
Enthalpy at 298.15 K (Hartree): -414.1621
Free energy at 298.15 K (Hartree): -414.20376
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1631.122421749
Atomization energy at 298.15 K (kcal/mol): -1641.333248197
Atomization enthalpy at 298.15 K (kcal/mol): -1650.816164205
Atomization free energy at 298.15 K (kcal/mol): -1514.914030039