Molecule SMILES: CC(=O)CC12CN1CC2
Rotational constants A, B, C (GHz): 3.44114, 1.07611, 0.93488
Dipole moment mu (Debye): 1.7189
Isotropic polarizability alpha (Bohr^3): 79.19
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1310.1788
Zero-point vibrational energy (Hartree): 0.169699
Internal energy at 0 K (Hartree): -403.124483
Internal energy at 298.15 K (Hartree): -403.115325
Enthalpy at 298.15 K (Hartree): -403.114381
Free energy at 298.15 K (Hartree): -403.159902
Heat capacity at 298.15 K (cal/mol K): 33.538
Atomization energy at 0 K (kcal/mol): -1911.1640007241
Atomization energy at 298.15 K (kcal/mol): -1923.192720745
Atomization enthalpy at 298.15 K (kcal/mol): -1934.454624768
Atomization free energy at 298.15 K (kcal/mol): -1777.141256013