Molecule SMILES: CC1CCN2N=CC=C12
Rotational constants A, B, C (GHz): 2.98561, 1.62256, 1.10572
Dipole moment mu (Debye): 2.9908
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1103.5912
Zero-point vibrational energy (Hartree): 0.163285
Internal energy at 0 K (Hartree): -382.111696
Internal energy at 298.15 K (Hartree): -382.104172
Enthalpy at 298.15 K (Hartree): -382.103228
Free energy at 298.15 K (Hartree): -382.143699
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1891.21172456
Atomization energy at 298.15 K (kcal/mol): -1903.377241543
Atomization enthalpy at 298.15 K (kcal/mol): -1914.046149561
Atomization free energy at 298.15 K (kcal/mol): -1761.6788067441