Molecule SMILES: CC(C=O)N1CC1C#N
Rotational constants A, B, C (GHz): 2.39135, 1.24568, 0.94424
Dipole moment mu (Debye): 4.117
Isotropic polarizability alpha (Bohr^3): 73.99
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1247.6323
Zero-point vibrational energy (Hartree): 0.133383
Internal energy at 0 K (Hartree): -417.993848
Internal energy at 298.15 K (Hartree): -417.98444
Enthalpy at 298.15 K (Hartree): -417.983495
Free energy at 298.15 K (Hartree): -418.029078
Heat capacity at 298.15 K (cal/mol K): 32.889
Atomization energy at 0 K (kcal/mol): -1680.9278110791
Atomization energy at 298.15 K (kcal/mol): -1690.133368109
Atomization enthalpy at 298.15 K (kcal/mol): -1699.615656608
Atomization free energy at 298.15 K (kcal/mol): -1566.5348029061