Molecule SMILES: OC12CC3(C#N)C1NC23
Rotational constants A, B, C (GHz): 3.94236, 1.34119, 1.13629
Dipole moment mu (Debye): 2.854
Isotropic polarizability alpha (Bohr^3): 70.94
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1031.1074
Zero-point vibrational energy (Hartree): 0.113179
Internal energy at 0 K (Hartree): -416.725056
Internal energy at 298.15 K (Hartree): -416.717819
Enthalpy at 298.15 K (Hartree): -416.716875
Free energy at 298.15 K (Hartree): -416.756578
Heat capacity at 298.15 K (cal/mol K): 28.395
Atomization energy at 0 K (kcal/mol): -1512.601031865
Atomization energy at 298.15 K (kcal/mol): -1521.3918054461
Atomization enthalpy at 298.15 K (kcal/mol): -1529.688729444
Atomization free energy at 298.15 K (kcal/mol): -1409.2521820921