Molecule SMILES: CCc1cnncn1
Rotational constants A, B, C (GHz): 5.03328, 1.5308, 1.2779
Dipole moment mu (Debye): 3.3109
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1659
Electronic spatial extent r2 (Bohr^2): 949.6333
Zero-point vibrational energy (Hartree): 0.120416
Internal energy at 0 K (Hartree): -358.860811
Internal energy at 298.15 K (Hartree): -358.853714
Enthalpy at 298.15 K (Hartree): -358.85277
Free energy at 298.15 K (Hartree): -358.893076
Heat capacity at 298.15 K (cal/mol K): 25.373
Atomization energy at 0 K (kcal/mol): -1489.365628613
Atomization energy at 298.15 K (kcal/mol): -1498.2436259451
Atomization enthalpy at 298.15 K (kcal/mol): -1506.541177452
Atomization free energy at 298.15 K (kcal/mol): -1388.8725722991