Molecule SMILES: c1c(nncn1)CC#N
Rotational constants A, B, C (GHz): 4.64902, 1.10119, 0.89929
Dipole moment mu (Debye): 1.3098
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0907
HOMO-LUMO gap (Hartree): 0.164
Electronic spatial extent r2 (Bohr^2): 1179.4688
Zero-point vibrational energy (Hartree): 0.090708
Internal energy at 0 K (Hartree): -411.807397
Internal energy at 298.15 K (Hartree): -411.80007
Enthalpy at 298.15 K (Hartree): -411.799126
Free energy at 298.15 K (Hartree): -411.840976
Heat capacity at 298.15 K (cal/mol K): 25.759
Atomization energy at 0 K (kcal/mol): -1403.738260509
Atomization energy at 298.15 K (kcal/mol): -1410.694825283
Atomization enthalpy at 298.15 K (kcal/mol): -1417.805757271
Atomization free energy at 298.15 K (kcal/mol): -1314.690968355