Molecule SMILES: CC(=O)C1CC2CN1C2
Rotational constants A, B, C (GHz): 3.28838, 1.33675, 1.18782
Dipole moment mu (Debye): 2.1199
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1119.2964
Zero-point vibrational energy (Hartree): 0.17222
Internal energy at 0 K (Hartree): -403.1339
Internal energy at 298.15 K (Hartree): -403.125805
Enthalpy at 298.15 K (Hartree): -403.124861
Free energy at 298.15 K (Hartree): -403.167281
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1917.073252977
Atomization energy at 298.15 K (kcal/mol): -1929.7690150651
Atomization enthalpy at 298.15 K (kcal/mol): -1941.030919088
Atomization free energy at 298.15 K (kcal/mol): -1781.771644924