Molecule SMILES: CC1CNC2=CNC=C12
Rotational constants A, B, C (GHz): 2.96427, 1.56892, 1.07146
Dipole moment mu (Debye): 1.4734
Isotropic polarizability alpha (Bohr^3): 82.62
HOMO energy (Hartree): -0.1707
LUMO energy (Hartree): 0.0504
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1125.4537
Zero-point vibrational energy (Hartree): 0.162812
Internal energy at 0 K (Hartree): -382.101988
Internal energy at 298.15 K (Hartree): -382.094109
Enthalpy at 298.15 K (Hartree): -382.093165
Free energy at 298.15 K (Hartree): -382.13403
Heat capacity at 298.15 K (cal/mol K): 31.324
Atomization energy at 0 K (kcal/mol): -1885.119867188
Atomization energy at 298.15 K (kcal/mol): -1897.0626184761
Atomization enthalpy at 298.15 K (kcal/mol): -1907.731526494
Atomization free energy at 298.15 K (kcal/mol): -1755.611422223