Molecule SMILES: c1c(=O)cnoc(=O)n1
Rotational constants A, B, C (GHz): 3.07006, 1.57111, 1.18168
Dipole moment mu (Debye): 2.4144
Isotropic polarizability alpha (Bohr^3): 61.89
HOMO energy (Hartree): -0.2916
LUMO energy (Hartree): -0.1332
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 956.1544
Zero-point vibrational energy (Hartree): 0.064582
Internal energy at 0 K (Hartree): -488.652409
Internal energy at 298.15 K (Hartree): -488.645349
Enthalpy at 298.15 K (Hartree): -488.644405
Free energy at 298.15 K (Hartree): -488.684584
Heat capacity at 298.15 K (cal/mol K): 25.19
Atomization energy at 0 K (kcal/mol): -1194.347919844
Atomization energy at 298.15 K (kcal/mol): -1199.694296524
Atomization enthalpy at 298.15 K (kcal/mol): -1205.619236502
Atomization free energy at 298.15 K (kcal/mol): -1117.638709648