Molecule SMILES: CN1CC2=CC3NC3C12
Rotational constants A, B, C (GHz): 3.51916, 1.46011, 1.1803
Dipole moment mu (Debye): 1.5968
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1083.3736
Zero-point vibrational energy (Hartree): 0.161002
Internal energy at 0 K (Hartree): -381.993154
Internal energy at 298.15 K (Hartree): -381.985722
Enthalpy at 298.15 K (Hartree): -381.984778
Free energy at 298.15 K (Hartree): -382.024762
Heat capacity at 298.15 K (cal/mol K): 29.858
Atomization energy at 0 K (kcal/mol): -1816.825552682
Atomization energy at 298.15 K (kcal/mol): -1829.0488004931
Atomization enthalpy at 298.15 K (kcal/mol): -1839.717708511
Atomization free energy at 298.15 K (kcal/mol): -1687.0447688111