Molecule SMILES: CCN=C1NN=CC=C1
Rotational constants A, B, C (GHz): 3.96958, 1.07699, 0.90857
Dipole moment mu (Debye): 1.2684
Isotropic polarizability alpha (Bohr^3): 86.35
HOMO energy (Hartree): -0.2048
LUMO energy (Hartree): -0.0521
HOMO-LUMO gap (Hartree): 0.1527
Electronic spatial extent r2 (Bohr^2): 1305.2855
Zero-point vibrational energy (Hartree): 0.149683
Internal energy at 0 K (Hartree): -398.13965
Internal energy at 298.15 K (Hartree): -398.131416
Enthalpy at 298.15 K (Hartree): -398.130471
Free energy at 298.15 K (Hartree): -398.172798
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -1760.148939802
Atomization energy at 298.15 K (kcal/mol): -1770.979745142
Atomization enthalpy at 298.15 K (kcal/mol): -1781.055029646
Atomization free energy at 298.15 K (kcal/mol): -1637.711893758