Molecule SMILES: CC12CC3C1C1CC2N31
Rotational constants A, B, C (GHz): 2.714, 2.22448, 1.6634
Dipole moment mu (Debye): 1.7454
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 896.7215
Zero-point vibrational energy (Hartree): 0.173814
Internal energy at 0 K (Hartree): -365.954797
Internal energy at 298.15 K (Hartree): -365.948168
Enthalpy at 298.15 K (Hartree): -365.947224
Free energy at 298.15 K (Hartree): -365.985248
Heat capacity at 298.15 K (cal/mol K): 28.563
Atomization energy at 0 K (kcal/mol): -1941.360361313
Atomization energy at 298.15 K (kcal/mol): -1954.9766791041
Atomization enthalpy at 298.15 K (kcal/mol): -1966.238583127
Atomization free energy at 298.15 K (kcal/mol): -1804.4761755621