Molecule SMILES: C1COC(=O)NCC1=O
Rotational constants A, B, C (GHz): 3.28988, 1.2954, 0.98994
Dipole moment mu (Debye): 1.8686
Isotropic polarizability alpha (Bohr^3): 65.68
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0368
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1134.7137
Zero-point vibrational energy (Hartree): 0.125672
Internal energy at 0 K (Hartree): -475.075713
Internal energy at 298.15 K (Hartree): -475.067737
Enthalpy at 298.15 K (Hartree): -475.066792
Free energy at 298.15 K (Hartree): -475.109027
Heat capacity at 298.15 K (cal/mol K): 29.19
Atomization energy at 0 K (kcal/mol): -1607.8939210961
Atomization energy at 298.15 K (kcal/mol): -1617.1088907611
Atomization enthalpy at 298.15 K (kcal/mol): -1625.9981832551
Atomization free energy at 298.15 K (kcal/mol): -1498.78014614