Molecule SMILES: OC1C2C1C(=O)NC2=O
Rotational constants A, B, C (GHz): 2.12726, 1.76492, 1.03796
Dipole moment mu (Debye): 2.3311
Isotropic polarizability alpha (Bohr^3): 63.71
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1072.006
Zero-point vibrational energy (Hartree): 0.101819
Internal energy at 0 K (Hartree): -473.881054
Internal energy at 298.15 K (Hartree): -473.873693
Enthalpy at 298.15 K (Hartree): -473.872749
Free energy at 298.15 K (Hartree): -473.912965
Heat capacity at 298.15 K (cal/mol K): 28.035
Atomization energy at 0 K (kcal/mol): -1486.0862665791
Atomization energy at 298.15 K (kcal/mol): -1493.910048791
Atomization enthalpy at 298.15 K (kcal/mol): -1501.613976784
Atomization free energy at 298.15 K (kcal/mol): -1389.4630582681