Molecule SMILES: CC1CN2N=CC=C2C1
Rotational constants A, B, C (GHz): 4.50682, 1.23835, 1.00802
Dipole moment mu (Debye): 3.0889
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0324
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1187.8939
Zero-point vibrational energy (Hartree): 0.16324
Internal energy at 0 K (Hartree): -382.111853
Internal energy at 298.15 K (Hartree): -382.104373
Enthalpy at 298.15 K (Hartree): -382.103428
Free energy at 298.15 K (Hartree): -382.143817
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1891.310243473
Atomization energy at 298.15 K (kcal/mol): -1903.503370852
Atomization enthalpy at 298.15 K (kcal/mol): -1914.171651361
Atomization free energy at 298.15 K (kcal/mol): -1761.7528528061