Molecule SMILES: C1C2N3CC22CC=CC132
Rotational constants A, B, C (GHz): 3.09921, 1.94808, 1.74662
Dipole moment mu (Debye): 2.2264
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 866.0089
Zero-point vibrational energy (Hartree): 0.149866
Internal energy at 0 K (Hartree): -364.695217
Internal energy at 298.15 K (Hartree): -364.688936
Enthalpy at 298.15 K (Hartree): -364.687992
Free energy at 298.15 K (Hartree): -364.725328
Heat capacity at 298.15 K (cal/mol K): 27.12
Atomization energy at 0 K (kcal/mol): -1778.814195007
Atomization energy at 298.15 K (kcal/mol): -1790.8717804421
Atomization enthalpy at 298.15 K (kcal/mol): -1800.947692455
Atomization free energy at 298.15 K (kcal/mol): -1655.087617968