Molecule SMILES: COc1nc[nH]c(=O)n1
Rotational constants A, B, C (GHz): 3.07827, 1.44474, 0.98938
Dipole moment mu (Debye): 2.6358
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0488
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1114.3018
Zero-point vibrational energy (Hartree): 0.10322
Internal energy at 0 K (Hartree): -470.079606
Internal energy at 298.15 K (Hartree): -470.072109
Enthalpy at 298.15 K (Hartree): -470.071164
Free energy at 298.15 K (Hartree): -470.111978
Heat capacity at 298.15 K (cal/mol K): 27.093
Atomization energy at 0 K (kcal/mol): -1449.8043237081
Atomization energy at 298.15 K (kcal/mol): -1457.542137187
Atomization enthalpy at 298.15 K (kcal/mol): -1465.245437671
Atomization free energy at 298.15 K (kcal/mol): -1353.1102068801