Molecule SMILES: CC1N2CC(=O)C12C#N
Rotational constants A, B, C (GHz): 2.22473, 1.60839, 1.21122
Dipole moment mu (Debye): 5.21
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1056.6426
Zero-point vibrational energy (Hartree): 0.111745
Internal energy at 0 K (Hartree): -416.7886
Internal energy at 298.15 K (Hartree): -416.780487
Enthalpy at 298.15 K (Hartree): -416.779543
Free energy at 298.15 K (Hartree): -416.82136
Heat capacity at 298.15 K (cal/mol K): 29.853
Atomization energy at 0 K (kcal/mol): -1552.475463761
Atomization energy at 298.15 K (kcal/mol): -1560.716539458
Atomization enthalpy at 298.15 K (kcal/mol): -1569.013463456
Atomization free energy at 298.15 K (kcal/mol): -1449.90347013