Molecule SMILES: CC1CC2=C(N)C=NN12
Rotational constants A, B, C (GHz): 3.64189, 1.28453, 1.00737
Dipole moment mu (Debye): 3.0695
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.188
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1191.3758
Zero-point vibrational energy (Hartree): 0.149664
Internal energy at 0 K (Hartree): -398.112133
Internal energy at 298.15 K (Hartree): -398.10374
Enthalpy at 298.15 K (Hartree): -398.102795
Free energy at 298.15 K (Hartree): -398.14555
Heat capacity at 298.15 K (cal/mol K): 31.28
Atomization energy at 0 K (kcal/mol): -1742.881774649
Atomization energy at 298.15 K (kcal/mol): -1753.6128060581
Atomization enthalpy at 298.15 K (kcal/mol): -1763.688090562
Atomization free energy at 298.15 K (kcal/mol): -1620.6135285261