Molecule SMILES: CC1(CN1CC=O)C#N
Rotational constants A, B, C (GHz): 3.81431, 0.81984, 0.76388
Dipole moment mu (Debye): 3.0894
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0393
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1477.7861
Zero-point vibrational energy (Hartree): 0.132983
Internal energy at 0 K (Hartree): -417.993044
Internal energy at 298.15 K (Hartree): -417.983514
Enthalpy at 298.15 K (Hartree): -417.98257
Free energy at 298.15 K (Hartree): -418.028313
Heat capacity at 298.15 K (cal/mol K): 33.344
Atomization energy at 0 K (kcal/mol): -1680.423293843
Atomization energy at 298.15 K (kcal/mol): -1689.5522947751
Atomization enthalpy at 298.15 K (kcal/mol): -1699.035210783
Atomization free energy at 298.15 K (kcal/mol): -1566.0547585211