Molecule SMILES: CCc1nc(=O)onn1
Rotational constants A, B, C (GHz): 3.01979, 1.34615, 0.94178
Dipole moment mu (Debye): 4.3377
Isotropic polarizability alpha (Bohr^3): 66.65
HOMO energy (Hartree): -0.281
LUMO energy (Hartree): -0.122
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1176.0712
Zero-point vibrational energy (Hartree): 0.098566
Internal energy at 0 K (Hartree): -469.985126
Internal energy at 298.15 K (Hartree): -469.97689
Enthalpy at 298.15 K (Hartree): -469.975946
Free energy at 298.15 K (Hartree): -470.019155
Heat capacity at 298.15 K (cal/mol K): 28.862
Atomization energy at 0 K (kcal/mol): -1390.517273388
Atomization energy at 298.15 K (kcal/mol): -1397.7913577161
Atomization enthalpy at 298.15 K (kcal/mol): -1405.4952857091
Atomization free energy at 298.15 K (kcal/mol): -1294.862938973