Molecule SMILES: CN1CC1(C#N)C(C)=O
Rotational constants A, B, C (GHz): 2.15015, 1.57496, 1.07604
Dipole moment mu (Debye): 0.9867
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1153.0146
Zero-point vibrational energy (Hartree): 0.132998
Internal energy at 0 K (Hartree): -418.006879
Internal energy at 298.15 K (Hartree): -417.997313
Enthalpy at 298.15 K (Hartree): -417.996368
Free energy at 298.15 K (Hartree): -418.041669
Heat capacity at 298.15 K (cal/mol K): 33.948
Atomization energy at 0 K (kcal/mol): -1689.104880858
Atomization energy at 298.15 K (kcal/mol): -1698.2112914661
Atomization enthalpy at 298.15 K (kcal/mol): -1707.693579965
Atomization free energy at 298.15 K (kcal/mol): -1574.435768725