Molecule SMILES: COC(=O)N1CCC1=O
Rotational constants A, B, C (GHz): 3.12633, 1.24635, 0.90645
Dipole moment mu (Debye): 1.4694
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1245.305
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -475.082814
Internal energy at 298.15 K (Hartree): -475.073881
Enthalpy at 298.15 K (Hartree): -475.072937
Free energy at 298.15 K (Hartree): -475.117462
Heat capacity at 298.15 K (cal/mol K): 30.503
Atomization energy at 0 K (kcal/mol): -1612.349862505
Atomization energy at 298.15 K (kcal/mol): -1620.964306057
Atomization enthalpy at 298.15 K (kcal/mol): -1629.8542260601
Atomization free energy at 298.15 K (kcal/mol): -1504.073184555