Molecule SMILES: CC(=O)C1NCC11CN1
Rotational constants A, B, C (GHz): 2.4159, 1.50099, 1.10034
Dipole moment mu (Debye): 2.2481
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1148.9556
Zero-point vibrational energy (Hartree): 0.158622
Internal energy at 0 K (Hartree): -419.171084
Internal energy at 298.15 K (Hartree): -419.162017
Enthalpy at 298.15 K (Hartree): -419.161072
Free energy at 298.15 K (Hartree): -419.20579
Heat capacity at 298.15 K (cal/mol K): 33.121
Atomization energy at 0 K (kcal/mol): -1791.802376289
Atomization energy at 298.15 K (kcal/mol): -1802.999019376
Atomization enthalpy at 298.15 K (kcal/mol): -1813.667299885
Atomization free energy at 298.15 K (kcal/mol): -1663.709591628