Molecule SMILES: CCN1C2C3NC3(C)C12
Rotational constants A, B, C (GHz): 3.09359, 1.25847, 1.11466
Dipole moment mu (Debye): 0.5717
Isotropic polarizability alpha (Bohr^3): 82.17
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1205.9212
Zero-point vibrational energy (Hartree): 0.18256
Internal energy at 0 K (Hartree): -383.195453
Internal energy at 298.15 K (Hartree): -383.186667
Enthalpy at 298.15 K (Hartree): -383.185723
Free energy at 298.15 K (Hartree): -383.228856
Heat capacity at 298.15 K (cal/mol K): 33.86
Atomization energy at 0 K (kcal/mol): -1943.427375959
Atomization energy at 298.15 K (kcal/mol): -1956.578082072
Atomization enthalpy at 298.15 K (kcal/mol): -1968.4329821
Atomization free energy at 298.15 K (kcal/mol): -1801.402008971