Molecule SMILES: COC(=O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.65384, 0.89755, 0.83874
Dipole moment mu (Debye): 4.4515
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1364.6319
Zero-point vibrational energy (Hartree): 0.12313
Internal energy at 0 K (Hartree): -475.072597
Internal energy at 298.15 K (Hartree): -475.063524
Enthalpy at 298.15 K (Hartree): -475.062579
Free energy at 298.15 K (Hartree): -475.108031
Heat capacity at 298.15 K (cal/mol K): 31.208
Atomization energy at 0 K (kcal/mol): -1605.9386030521
Atomization energy at 298.15 K (kcal/mol): -1614.465195344
Atomization enthalpy at 298.15 K (kcal/mol): -1623.3544878381
Atomization free energy at 298.15 K (kcal/mol): -1498.155147176