Molecule SMILES: C1C(=O)OC(=N1)CC=O
Rotational constants A, B, C (GHz): 5.97305, 0.83469, 0.74688
Dipole moment mu (Debye): 1.2057
Isotropic polarizability alpha (Bohr^3): 63.74
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1403.2515
Zero-point vibrational energy (Hartree): 0.099434
Internal energy at 0 K (Hartree): -473.881865
Internal energy at 298.15 K (Hartree): -473.873768
Enthalpy at 298.15 K (Hartree): -473.872824
Free energy at 298.15 K (Hartree): -473.91615
Heat capacity at 298.15 K (cal/mol K): 27.999
Atomization energy at 0 K (kcal/mol): -1486.5951763781
Atomization energy at 298.15 K (kcal/mol): -1493.9571119661
Atomization enthalpy at 298.15 K (kcal/mol): -1501.661039959
Atomization free energy at 298.15 K (kcal/mol): -1391.4616744331