Molecule SMILES: c1[nH]c2c(n1)oc(=O)[nH]2
Rotational constants A, B, C (GHz): 5.347, 1.38307, 1.10236
Dipole moment mu (Debye): 6.8027
Isotropic polarizability alpha (Bohr^3): 61.57
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0033
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 976.3131
Zero-point vibrational energy (Hartree): 0.080945
Internal energy at 0 K (Hartree): -468.855472
Internal energy at 298.15 K (Hartree): -468.849149
Enthalpy at 298.15 K (Hartree): -468.848205
Free energy at 298.15 K (Hartree): -468.886183
Heat capacity at 298.15 K (cal/mol K): 24.335
Atomization energy at 0 K (kcal/mol): -1309.5008414161
Atomization energy at 298.15 K (kcal/mol): -1316.198244973
Atomization enthalpy at 298.15 K (kcal/mol): -1322.716180956
Atomization free energy at 298.15 K (kcal/mol): -1225.135393911