Molecule SMILES: Cc1nc(no1)CC=O
Rotational constants A, B, C (GHz): 4.65294, 0.87307, 0.78327
Dipole moment mu (Debye): 3.7618
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1414.1785
Zero-point vibrational energy (Hartree): 0.110922
Internal energy at 0 K (Hartree): -453.968145
Internal energy at 298.15 K (Hartree): -453.959475
Enthalpy at 298.15 K (Hartree): -453.958531
Free energy at 298.15 K (Hartree): -454.003287
Heat capacity at 298.15 K (cal/mol K): 29.273
Atomization energy at 0 K (kcal/mol): -1528.4657144031
Atomization energy at 298.15 K (kcal/mol): -1536.356640078
Atomization enthalpy at 298.15 K (kcal/mol): -1544.653564076
Atomization free energy at 298.15 K (kcal/mol): -1427.132423538