Molecule SMILES: CN1C2C=CC3NC3C12
Rotational constants A, B, C (GHz): 2.51487, 1.85281, 1.53129
Dipole moment mu (Debye): 2.2626
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2102
LUMO energy (Hartree): 0.0026
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 959.9884
Zero-point vibrational energy (Hartree): 0.161908
Internal energy at 0 K (Hartree): -382.015697
Internal energy at 298.15 K (Hartree): -382.008271
Enthalpy at 298.15 K (Hartree): -382.007327
Free energy at 298.15 K (Hartree): -382.047163
Heat capacity at 298.15 K (cal/mol K): 30.1
Atomization energy at 0 K (kcal/mol): -1830.971488069
Atomization energy at 298.15 K (kcal/mol): -1843.198500934
Atomization enthalpy at 298.15 K (kcal/mol): -1853.867408952
Atomization free energy at 298.15 K (kcal/mol): -1701.1015979201