Molecule SMILES: Cc1c(cno1)C(=O)C
Rotational constants A, B, C (GHz): 2.67677, 1.4765, 0.96298
Dipole moment mu (Debye): 1.1568
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2074
Electronic spatial extent r2 (Bohr^2): 1172.1577
Zero-point vibrational energy (Hartree): 0.122787
Internal energy at 0 K (Hartree): -437.916606
Internal energy at 298.15 K (Hartree): -437.907838
Enthalpy at 298.15 K (Hartree): -437.906893
Free energy at 298.15 K (Hartree): -437.950915
Heat capacity at 298.15 K (cal/mol K): 30.793
Atomization energy at 0 K (kcal/mol): -1644.7286993961
Atomization energy at 298.15 K (kcal/mol): -1653.4473094421
Atomization enthalpy at 298.15 K (kcal/mol): -1662.3366019361
Atomization free energy at 298.15 K (kcal/mol): -1536.4953195671