Molecule SMILES: C1C=CC(N1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.2169, 1.61121, 1.20201
Dipole moment mu (Debye): 2.5499
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0499
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1062.21
Zero-point vibrational energy (Hartree): 0.122983
Internal energy at 0 K (Hartree): -437.89658
Internal energy at 298.15 K (Hartree): -437.888106
Enthalpy at 298.15 K (Hartree): -437.887162
Free energy at 298.15 K (Hartree): -437.930208
Heat capacity at 298.15 K (cal/mol K): 30.33
Atomization energy at 0 K (kcal/mol): -1632.162204162
Atomization energy at 298.15 K (kcal/mol): -1641.065301854
Atomization enthalpy at 298.15 K (kcal/mol): -1649.955221857
Atomization free energy at 298.15 K (kcal/mol): -1523.501490704