Molecule SMILES: CC1CN(C=O)C(=O)O1
Rotational constants A, B, C (GHz): 3.04929, 1.31466, 1.03335
Dipole moment mu (Debye): 6.8223
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1146.7952
Zero-point vibrational energy (Hartree): 0.124257
Internal energy at 0 K (Hartree): -475.095964
Internal energy at 298.15 K (Hartree): -475.087566
Enthalpy at 298.15 K (Hartree): -475.086622
Free energy at 298.15 K (Hartree): -475.129768
Heat capacity at 298.15 K (cal/mol K): 29.692
Atomization energy at 0 K (kcal/mol): -1620.601605855
Atomization energy at 298.15 K (kcal/mol): -1629.551766722
Atomization enthalpy at 298.15 K (kcal/mol): -1638.441686725
Atomization free energy at 298.15 K (kcal/mol): -1511.795310309