Molecule SMILES: c1c[nH]c(=O)[nH]c1=O
Rotational constants A, B, C (GHz): 3.89349, 2.01562, 1.32808
Dipole moment mu (Debye): 4.1467
Isotropic polarizability alpha (Bohr^3): 58.65
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0413
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 827.2666
Zero-point vibrational energy (Hartree): 0.087163
Internal energy at 0 K (Hartree): -414.76216
Internal energy at 298.15 K (Hartree): -414.755999
Enthalpy at 298.15 K (Hartree): -414.755054
Free energy at 298.15 K (Hartree): -414.792566
Heat capacity at 298.15 K (cal/mol K): 23.303
Atomization energy at 0 K (kcal/mol): -1303.3989439
Atomization energy at 298.15 K (kcal/mol): -1310.198003915
Atomization enthalpy at 298.15 K (kcal/mol): -1316.715939898
Atomization free energy at 298.15 K (kcal/mol): -1221.591850588