Molecule SMILES: CN1CC1(C=O)C#N
Rotational constants A, B, C (GHz): 3.07275, 1.79647, 1.37481
Dipole moment mu (Debye): 2.8878
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0667
HOMO-LUMO gap (Hartree): 0.1982
Electronic spatial extent r2 (Bohr^2): 902.6373
Zero-point vibrational energy (Hartree): 0.105326
Internal energy at 0 K (Hartree): -378.704463
Internal energy at 298.15 K (Hartree): -378.696489
Enthalpy at 298.15 K (Hartree): -378.695544
Free energy at 298.15 K (Hartree): -378.736671
Heat capacity at 298.15 K (cal/mol K): 28.233
Atomization energy at 0 K (kcal/mol): -1403.526789976
Atomization energy at 298.15 K (kcal/mol): -1410.965909171
Atomization enthalpy at 298.15 K (kcal/mol): -1418.669837164
Atomization free energy at 298.15 K (kcal/mol): -1309.735529782