Molecule SMILES: O=CCC1CNC(=O)O1
Rotational constants A, B, C (GHz): 4.12222, 0.89027, 0.75721
Dipole moment mu (Debye): 4.4976
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0351
HOMO-LUMO gap (Hartree): 0.2259
Electronic spatial extent r2 (Bohr^2): 1411.732
Zero-point vibrational energy (Hartree): 0.124335
Internal energy at 0 K (Hartree): -475.081219
Internal energy at 298.15 K (Hartree): -475.072766
Enthalpy at 298.15 K (Hartree): -475.071822
Free energy at 298.15 K (Hartree): -475.11579
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1611.34898565
Atomization energy at 298.15 K (kcal/mol): -1620.264633522
Atomization enthalpy at 298.15 K (kcal/mol): -1629.154553525
Atomization free energy at 298.15 K (kcal/mol): -1503.023989507