Molecule SMILES: c1c[nH]c(=O)[nH]1
Rotational constants A, B, C (GHz): 9.01341, 3.89637, 2.72039
Dipole moment mu (Debye): 3.6997
Isotropic polarizability alpha (Bohr^3): 43.39
HOMO energy (Hartree): -0.1951
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 444.2644
Zero-point vibrational energy (Hartree): 0.075511
Internal energy at 0 K (Hartree): -301.405558
Internal energy at 298.15 K (Hartree): -301.400597
Enthalpy at 298.15 K (Hartree): -301.399653
Free energy at 298.15 K (Hartree): -301.433583
Heat capacity at 298.15 K (cal/mol K): 18.314
Atomization energy at 0 K (kcal/mol): -1023.999934141
Atomization energy at 298.15 K (kcal/mol): -1029.774271959
Atomization enthalpy at 298.15 K (kcal/mol): -1035.108098459
Atomization free energy at 298.15 K (kcal/mol): -959.209002382