Molecule SMILES: C1C2NC3=NNC=C3C12
Rotational constants A, B, C (GHz): 4.07512, 1.58974, 1.25169
Dipole moment mu (Debye): 1.9657
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.1898
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 965.346
Zero-point vibrational energy (Hartree): 0.128871
Internal energy at 0 K (Hartree): -396.925396
Internal energy at 298.15 K (Hartree): -396.918892
Enthalpy at 298.15 K (Hartree): -396.917948
Free energy at 298.15 K (Hartree): -396.955943
Heat capacity at 298.15 K (cal/mol K): 26.835
Atomization energy at 0 K (kcal/mol): -1626.04524643
Atomization energy at 298.15 K (kcal/mol): -1636.184536852
Atomization enthalpy at 298.15 K (kcal/mol): -1645.074456855
Atomization free energy at 298.15 K (kcal/mol): -1515.347011249