Molecule SMILES: NC12CC(C1)C2(O)C#N
Rotational constants A, B, C (GHz): 2.42599, 1.52003, 1.47155
Dipole moment mu (Debye): 4.1688
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1002.685
Zero-point vibrational energy (Hartree): 0.136095
Internal energy at 0 K (Hartree): -417.961839
Internal energy at 298.15 K (Hartree): -417.953486
Enthalpy at 298.15 K (Hartree): -417.952542
Free energy at 298.15 K (Hartree): -417.994254
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1660.841875498
Atomization energy at 298.15 K (kcal/mol): -1670.7094545231
Atomization enthalpy at 298.15 K (kcal/mol): -1680.192370531
Atomization free energy at 298.15 K (kcal/mol): -1544.68242949