Molecule SMILES: CN1C2C3NC2(C)C13C
Rotational constants A, B, C (GHz): 2.19436, 1.70412, 1.54467
Dipole moment mu (Debye): 1.3184
Isotropic polarizability alpha (Bohr^3): 83.44
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1046.3076
Zero-point vibrational energy (Hartree): 0.180962
Internal energy at 0 K (Hartree): -383.164352
Internal energy at 298.15 K (Hartree): -383.155319
Enthalpy at 298.15 K (Hartree): -383.154375
Free energy at 298.15 K (Hartree): -383.197303
Heat capacity at 298.15 K (cal/mol K): 34.979
Atomization energy at 0 K (kcal/mol): -1923.91121855
Atomization energy at 298.15 K (kcal/mol): -1936.90692994
Atomization enthalpy at 298.15 K (kcal/mol): -1948.761829968
Atomization free energy at 298.15 K (kcal/mol): -1781.602217494