Molecule SMILES: CN1CC(C1)(C=O)C#N
Rotational constants A, B, C (GHz): 2.16601, 1.43957, 1.0032
Dipole moment mu (Debye): 2.8884
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1799
Electronic spatial extent r2 (Bohr^2): 1199.8319
Zero-point vibrational energy (Hartree): 0.13425
Internal energy at 0 K (Hartree): -417.996823
Internal energy at 298.15 K (Hartree): -417.987639
Enthalpy at 298.15 K (Hartree): -417.986695
Free energy at 298.15 K (Hartree): -418.031795
Heat capacity at 298.15 K (cal/mol K): 32.151
Atomization energy at 0 K (kcal/mol): -1682.794650354
Atomization energy at 298.15 K (kcal/mol): -1692.1407694001
Atomization enthalpy at 298.15 K (kcal/mol): -1701.623685408
Atomization free energy at 298.15 K (kcal/mol): -1568.239744859