Molecule SMILES: CC1CC2=C(NN=C2)N1
Rotational constants A, B, C (GHz): 3.88583, 1.32187, 1.11175
Dipole moment mu (Debye): 3.3601
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.1886
LUMO energy (Hartree): 0.0422
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1110.8653
Zero-point vibrational energy (Hartree): 0.151759
Internal energy at 0 K (Hartree): -398.144546
Internal energy at 298.15 K (Hartree): -398.137027
Enthalpy at 298.15 K (Hartree): -398.136083
Free energy at 298.15 K (Hartree): -398.176553
Heat capacity at 298.15 K (cal/mol K): 29.542
Atomization energy at 0 K (kcal/mol): -1763.221223866
Atomization energy at 298.15 K (kcal/mol): -1774.500698141
Atomization enthalpy at 298.15 K (kcal/mol): -1784.576610154
Atomization free energy at 298.15 K (kcal/mol): -1640.0681900531