Molecule SMILES: CC1CNC1(C=O)C#N
Rotational constants A, B, C (GHz): 2.03275, 1.62942, 1.17679
Dipole moment mu (Debye): 4.7449
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0528
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1104.6482
Zero-point vibrational energy (Hartree): 0.134632
Internal energy at 0 K (Hartree): -418.001165
Internal energy at 298.15 K (Hartree): -417.991969
Enthalpy at 298.15 K (Hartree): -417.991025
Free energy at 298.15 K (Hartree): -418.035787
Heat capacity at 298.15 K (cal/mol K): 32.601
Atomization energy at 0 K (kcal/mol): -1685.5192944321
Atomization energy at 298.15 K (kcal/mol): -1694.85788337
Atomization enthalpy at 298.15 K (kcal/mol): -1704.340799378
Atomization free energy at 298.15 K (kcal/mol): -1570.7447607871