Molecule SMILES: c1c(n[nH]n1)C(=O)C=O
Rotational constants A, B, C (GHz): 4.6314, 1.06251, 0.86424
Dipole moment mu (Debye): 4.6838
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.1051
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1199.3031
Zero-point vibrational energy (Hartree): 0.078321
Internal energy at 0 K (Hartree): -468.81465
Internal energy at 298.15 K (Hartree): -468.80716
Enthalpy at 298.15 K (Hartree): -468.806216
Free energy at 298.15 K (Hartree): -468.847911
Heat capacity at 298.15 K (cal/mol K): 25.488
Atomization energy at 0 K (kcal/mol): -1283.884669018
Atomization energy at 298.15 K (kcal/mol): -1289.849769572
Atomization enthalpy at 298.15 K (kcal/mol): -1296.367705555
Atomization free energy at 298.15 K (kcal/mol): -1201.119369463