Molecule SMILES: CN1C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.83002, 2.43067, 1.75427
Dipole moment mu (Debye): 2.1048
Isotropic polarizability alpha (Bohr^3): 72.11
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 835.1267
Zero-point vibrational energy (Hartree): 0.152736
Internal energy at 0 K (Hartree): -343.872157
Internal energy at 298.15 K (Hartree): -343.864468
Enthalpy at 298.15 K (Hartree): -343.863523
Free energy at 298.15 K (Hartree): -343.903547
Heat capacity at 298.15 K (cal/mol K): 29.918
Atomization energy at 0 K (kcal/mol): -1644.746897157
Atomization energy at 298.15 K (kcal/mol): -1655.919694902
Atomization enthalpy at 298.15 K (kcal/mol): -1665.995606915
Atomization free energy at 298.15 K (kcal/mol): -1523.956434729