Molecule SMILES: OC1CC11NCC1=O
Rotational constants A, B, C (GHz): 3.54706, 1.75618, 1.43911
Dipole moment mu (Debye): 2.6924
Isotropic polarizability alpha (Bohr^3): 63.5
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 878.0164
Zero-point vibrational energy (Hartree): 0.118251
Internal energy at 0 K (Hartree): -399.768051
Internal energy at 298.15 K (Hartree): -399.760734
Enthalpy at 298.15 K (Hartree): -399.75979
Free energy at 298.15 K (Hartree): -399.799711
Heat capacity at 298.15 K (cal/mol K): 27.483
Atomization energy at 0 K (kcal/mol): -1455.357150849
Atomization energy at 298.15 K (kcal/mol): -1464.0970962011
Atomization enthalpy at 298.15 K (kcal/mol): -1472.394647708
Atomization free energy at 298.15 K (kcal/mol): -1354.5886180841