Molecule SMILES: CC(=O)CC12CN(C1)C2
Rotational constants A, B, C (GHz): 4.05342, 1.01038, 0.9317
Dipole moment mu (Debye): 3.9012
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1328.3385
Zero-point vibrational energy (Hartree): 0.170038
Internal energy at 0 K (Hartree): -403.091079
Internal energy at 298.15 K (Hartree): -403.082231
Enthalpy at 298.15 K (Hartree): -403.081287
Free energy at 298.15 K (Hartree): -403.126136
Heat capacity at 298.15 K (cal/mol K): 32.722
Atomization energy at 0 K (kcal/mol): -1890.202690088
Atomization energy at 298.15 K (kcal/mol): -1902.425937899
Atomization enthalpy at 298.15 K (kcal/mol): -1913.687841922
Atomization free energy at 298.15 K (kcal/mol): -1755.952787119