Molecule SMILES: C1C2CN3N=CN=C3C12
Rotational constants A, B, C (GHz): 4.01984, 1.6612, 1.29344
Dipole moment mu (Debye): 3.8389
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0124
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 944.8986
Zero-point vibrational energy (Hartree): 0.129485
Internal energy at 0 K (Hartree): -396.94974
Internal energy at 298.15 K (Hartree): -396.943575
Enthalpy at 298.15 K (Hartree): -396.942631
Free energy at 298.15 K (Hartree): -396.980251
Heat capacity at 298.15 K (cal/mol K): 24.739
Atomization energy at 0 K (kcal/mol): -1641.321325526
Atomization energy at 298.15 K (kcal/mol): -1651.673341499
Atomization enthalpy at 298.15 K (kcal/mol): -1660.563261502
Atomization free energy at 298.15 K (kcal/mol): -1530.6005000211