Molecule SMILES: CC(=O)Nc1cnon1
Rotational constants A, B, C (GHz): 5.10794, 0.99385, 0.83632
Dipole moment mu (Debye): 4.5008
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1287.1407
Zero-point vibrational energy (Hartree): 0.100528
Internal energy at 0 K (Hartree): -469.999861
Internal energy at 298.15 K (Hartree): -469.991736
Enthalpy at 298.15 K (Hartree): -469.990792
Free energy at 298.15 K (Hartree): -470.034111
Heat capacity at 298.15 K (cal/mol K): 28.249
Atomization energy at 0 K (kcal/mol): -1399.763618503
Atomization energy at 298.15 K (kcal/mol): -1407.10735633
Atomization enthalpy at 298.15 K (kcal/mol): -1414.811284323
Atomization free energy at 298.15 K (kcal/mol): -1304.247963577