Molecule SMILES: CN1CCC1(C=O)C#N
Rotational constants A, B, C (GHz): 1.91109, 1.6173, 1.26034
Dipole moment mu (Debye): 3.1521
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0509
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 1094.4914
Zero-point vibrational energy (Hartree): 0.134057
Internal energy at 0 K (Hartree): -417.997123
Internal energy at 298.15 K (Hartree): -417.987849
Enthalpy at 298.15 K (Hartree): -417.986904
Free energy at 298.15 K (Hartree): -418.031587
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1682.982903054
Atomization energy at 298.15 K (kcal/mol): -1692.27254629
Atomization enthalpy at 298.15 K (kcal/mol): -1701.754834789
Atomization free energy at 298.15 K (kcal/mol): -1568.109222987