Molecule SMILES: CCN1C2C3NC3C12C
Rotational constants A, B, C (GHz): 2.4004, 1.48178, 1.12429
Dipole moment mu (Debye): 2.1761
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1197.5818
Zero-point vibrational energy (Hartree): 0.180982
Internal energy at 0 K (Hartree): -383.163921
Internal energy at 298.15 K (Hartree): -383.154922
Enthalpy at 298.15 K (Hartree): -383.153978
Free energy at 298.15 K (Hartree): -383.197459
Heat capacity at 298.15 K (cal/mol K): 34.939
Atomization energy at 0 K (kcal/mol): -1923.640762171
Atomization energy at 298.15 K (kcal/mol): -1936.657808867
Atomization enthalpy at 298.15 K (kcal/mol): -1948.512708895
Atomization free energy at 298.15 K (kcal/mol): -1781.700108898