Molecule SMILES: OC12CN3CC1(C#N)C23
Rotational constants A, B, C (GHz): 2.90442, 1.69044, 1.2349
Dipole moment mu (Debye): 3.0648
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 975.6485
Zero-point vibrational energy (Hartree): 0.113173
Internal energy at 0 K (Hartree): -416.735876
Internal energy at 298.15 K (Hartree): -416.72855
Enthalpy at 298.15 K (Hartree): -416.727606
Free energy at 298.15 K (Hartree): -416.767519
Heat capacity at 298.15 K (cal/mol K): 28.423
Atomization energy at 0 K (kcal/mol): -1519.3906792451
Atomization energy at 298.15 K (kcal/mol): -1528.1256045251
Atomization enthalpy at 298.15 K (kcal/mol): -1536.422528523
Atomization free energy at 298.15 K (kcal/mol): -1416.117758061