Molecule SMILES: C1CC1C12CN3CC1C23
Rotational constants A, B, C (GHz): 4.07036, 1.22941, 1.15961
Dipole moment mu (Debye): 1.8438
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.088
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1138.8782
Zero-point vibrational energy (Hartree): 0.172788
Internal energy at 0 K (Hartree): -365.917088
Internal energy at 298.15 K (Hartree): -365.909707
Enthalpy at 298.15 K (Hartree): -365.908763
Free energy at 298.15 K (Hartree): -365.949193
Heat capacity at 298.15 K (cal/mol K): 29.938
Atomization energy at 0 K (kcal/mol): -1917.697624432
Atomization energy at 298.15 K (kcal/mol): -1930.8420554551
Atomization enthalpy at 298.15 K (kcal/mol): -1942.103959478
Atomization free energy at 298.15 K (kcal/mol): -1781.851338567