Molecule SMILES: CC1=CN=CN=CC1=N
Rotational constants A, B, C (GHz): 2.66387, 1.7058, 1.10415
Dipole moment mu (Debye): 1.0451
Isotropic polarizability alpha (Bohr^3): 85.19
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0795
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1068.2085
Zero-point vibrational energy (Hartree): 0.125663
Internal energy at 0 K (Hartree): -396.941192
Internal energy at 298.15 K (Hartree): -396.933353
Enthalpy at 298.15 K (Hartree): -396.932409
Free energy at 298.15 K (Hartree): -396.973651
Heat capacity at 298.15 K (cal/mol K): 29.241
Atomization energy at 0 K (kcal/mol): -1635.957378594
Atomization energy at 298.15 K (kcal/mol): -1645.2589445011
Atomization enthalpy at 298.15 K (kcal/mol): -1654.148864504
Atomization free energy at 298.15 K (kcal/mol): -1526.458940621