Molecule SMILES: C1COC(=O)C(=O)CN1
Rotational constants A, B, C (GHz): 2.3427, 1.75752, 1.14057
Dipole moment mu (Debye): 4.9457
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0704
HOMO-LUMO gap (Hartree): 0.165
Electronic spatial extent r2 (Bohr^2): 1044.4894
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -475.03725
Internal energy at 298.15 K (Hartree): -475.029124
Enthalpy at 298.15 K (Hartree): -475.02818
Free energy at 298.15 K (Hartree): -475.070662
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1583.758042429
Atomization energy at 298.15 K (kcal/mol): -1592.878885744
Atomization enthalpy at 298.15 K (kcal/mol): -1601.768805747
Atomization free energy at 298.15 K (kcal/mol): -1474.705763355