Molecule SMILES: COC(=O)C1NCC1=O
Rotational constants A, B, C (GHz): 3.0847, 1.15992, 0.93176
Dipole moment mu (Debye): 2.4768
Isotropic polarizability alpha (Bohr^3): 67.51
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0365
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 1254.3251
Zero-point vibrational energy (Hartree): 0.122365
Internal energy at 0 K (Hartree): -475.035756
Internal energy at 298.15 K (Hartree): -475.026627
Enthalpy at 298.15 K (Hartree): -475.025682
Free energy at 298.15 K (Hartree): -475.071162
Heat capacity at 298.15 K (cal/mol K): 31.216
Atomization energy at 0 K (kcal/mol): -1582.820543983
Atomization energy at 298.15 K (kcal/mol): -1591.311995771
Atomization enthalpy at 298.15 K (kcal/mol): -1600.201288265
Atomization free energy at 298.15 K (kcal/mol): -1475.019517855