Molecule SMILES: O=C1CC2OC2C(=O)N1
Rotational constants A, B, C (GHz): 2.47997, 1.78731, 1.15164
Dipole moment mu (Debye): 3.0706
Isotropic polarizability alpha (Bohr^3): 63.19
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0439
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 999.0959
Zero-point vibrational energy (Hartree): 0.102402
Internal energy at 0 K (Hartree): -473.879648
Internal energy at 298.15 K (Hartree): -473.872585
Enthalpy at 298.15 K (Hartree): -473.871641
Free energy at 298.15 K (Hartree): -473.911562
Heat capacity at 298.15 K (cal/mol K): 26.579
Atomization energy at 0 K (kcal/mol): -1485.2039889251
Atomization energy at 298.15 K (kcal/mol): -1493.2147688191
Atomization enthalpy at 298.15 K (kcal/mol): -1500.9186968121
Atomization free energy at 298.15 K (kcal/mol): -1388.5826631411