Molecule SMILES: CC12CN3CC3C1(C)N2
Rotational constants A, B, C (GHz): 2.40174, 1.80221, 1.36768
Dipole moment mu (Debye): 3.0331
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1046.0869
Zero-point vibrational energy (Hartree): 0.18347
Internal energy at 0 K (Hartree): -383.236528
Internal energy at 298.15 K (Hartree): -383.228163
Enthalpy at 298.15 K (Hartree): -383.227219
Free energy at 298.15 K (Hartree): -383.268728
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1969.2023081341
Atomization energy at 298.15 K (kcal/mol): -1982.6171955361
Atomization enthalpy at 298.15 K (kcal/mol): -1994.472095564
Atomization free energy at 298.15 K (kcal/mol): -1826.422047819