Molecule SMILES: NC1=NN2C3CC3C2=C1
Rotational constants A, B, C (GHz): 4.95514, 1.3076, 1.18178
Dipole moment mu (Debye): 2.6338
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 1041.608
Zero-point vibrational energy (Hartree): 0.127292
Internal energy at 0 K (Hartree): -396.878904
Internal energy at 298.15 K (Hartree): -396.87208
Enthalpy at 298.15 K (Hartree): -396.871136
Free energy at 298.15 K (Hartree): -396.909829
Heat capacity at 298.15 K (cal/mol K): 27.727
Atomization energy at 0 K (kcal/mol): -1596.871098002
Atomization energy at 298.15 K (kcal/mol): -1606.809585544
Atomization enthalpy at 298.15 K (kcal/mol): -1615.699505547
Atomization free energy at 298.15 K (kcal/mol): -1486.410061223