Molecule SMILES: OC1C(=O)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.21481, 2.09986, 1.19286
Dipole moment mu (Debye): 2.4117
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 968.7105
Zero-point vibrational energy (Hartree): 0.100246
Internal energy at 0 K (Hartree): -473.826817
Internal energy at 298.15 K (Hartree): -473.819317
Enthalpy at 298.15 K (Hartree): -473.818373
Free energy at 298.15 K (Hartree): -473.858975
Heat capacity at 298.15 K (cal/mol K): 28.013
Atomization energy at 0 K (kcal/mol): -1452.0520609461
Atomization energy at 298.15 K (kcal/mol): -1459.788619407
Atomization enthalpy at 298.15 K (kcal/mol): -1467.4925474
Atomization free energy at 298.15 K (kcal/mol): -1355.583847358