Molecule SMILES: CC(=O)C1CNC1C#N
Rotational constants A, B, C (GHz): 1.97811, 1.61578, 1.15455
Dipole moment mu (Debye): 5.3889
Isotropic polarizability alpha (Bohr^3): 72.59
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1112.3969
Zero-point vibrational energy (Hartree): 0.135235
Internal energy at 0 K (Hartree): -418.007692
Internal energy at 298.15 K (Hartree): -417.998605
Enthalpy at 298.15 K (Hartree): -417.997661
Free energy at 298.15 K (Hartree): -418.042449
Heat capacity at 298.15 K (cal/mol K): 32.03
Atomization energy at 0 K (kcal/mol): -1689.6150456751
Atomization energy at 298.15 K (kcal/mol): -1699.022033094
Atomization enthalpy at 298.15 K (kcal/mol): -1708.504949102
Atomization free energy at 298.15 K (kcal/mol): -1574.925225745