Molecule SMILES: CN1CC1(CC=O)C#N
Rotational constants A, B, C (GHz): 1.94763, 1.46366, 0.99302
Dipole moment mu (Debye): 3.9051
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1211.7544
Zero-point vibrational energy (Hartree): 0.133252
Internal energy at 0 K (Hartree): -417.989922
Internal energy at 298.15 K (Hartree): -417.980447
Enthalpy at 298.15 K (Hartree): -417.979503
Free energy at 298.15 K (Hartree): -418.024961
Heat capacity at 298.15 K (cal/mol K): 33.231
Atomization energy at 0 K (kcal/mol): -1678.464210745
Atomization energy at 298.15 K (kcal/mol): -1687.6277246721
Atomization enthalpy at 298.15 K (kcal/mol): -1697.11064068
Atomization free energy at 298.15 K (kcal/mol): -1563.9513483531