Molecule SMILES: CC1C(=O)NCC11CN1
Rotational constants A, B, C (GHz): 2.72814, 1.50875, 1.08551
Dipole moment mu (Debye): 2.2283
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1123.3168
Zero-point vibrational energy (Hartree): 0.160964
Internal energy at 0 K (Hartree): -419.230334
Internal energy at 298.15 K (Hartree): -419.221913
Enthalpy at 298.15 K (Hartree): -419.220969
Free energy at 298.15 K (Hartree): -419.263436
Heat capacity at 298.15 K (cal/mol K): 32.231
Atomization energy at 0 K (kcal/mol): -1828.9822845391
Atomization energy at 298.15 K (kcal/mol): -1840.58429844
Atomization enthalpy at 298.15 K (kcal/mol): -1851.253206458
Atomization free energy at 298.15 K (kcal/mol): -1699.8829754421