Molecule SMILES: c1c[nH]c2c1[nH]c(=O)[nH]2
Rotational constants A, B, C (GHz): 5.20633, 1.31586, 1.05214
Dipole moment mu (Debye): 4.209
Isotropic polarizability alpha (Bohr^3): 69.82
HOMO energy (Hartree): -0.1755
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1043.1125
Zero-point vibrational energy (Hartree): 0.104495
Internal energy at 0 K (Hartree): -432.931947
Internal energy at 298.15 K (Hartree): -432.924868
Enthalpy at 298.15 K (Hartree): -432.923924
Free energy at 298.15 K (Hartree): -432.963187
Heat capacity at 298.15 K (cal/mol K): 27.639
Atomization energy at 0 K (kcal/mol): -1493.82282504
Atomization energy at 298.15 K (kcal/mol): -1501.8235647901
Atomization enthalpy at 298.15 K (kcal/mol): -1509.527492783
Atomization free energy at 298.15 K (kcal/mol): -1396.674391696