Molecule SMILES: c1c(nc2n1CC=C2)N
Rotational constants A, B, C (GHz): 5.10433, 1.28789, 1.03649
Dipole moment mu (Debye): 3.1059
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1548
Electronic spatial extent r2 (Bohr^2): 1104.8099
Zero-point vibrational energy (Hartree): 0.127864
Internal energy at 0 K (Hartree): -396.975461
Internal energy at 298.15 K (Hartree): -396.968301
Enthalpy at 298.15 K (Hartree): -396.967357
Free energy at 298.15 K (Hartree): -397.006799
Heat capacity at 298.15 K (cal/mol K): 28.246
Atomization energy at 0 K (kcal/mol): -1657.461484515
Atomization energy at 298.15 K (kcal/mol): -1667.189129033
Atomization enthalpy at 298.15 K (kcal/mol): -1676.079049036
Atomization free energy at 298.15 K (kcal/mol): -1547.259608953