Molecule SMILES: Cc1c(onn1)OC=O
Rotational constants A, B, C (GHz): 3.42747, 1.14474, 0.8628
Dipole moment mu (Debye): 1.2886
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1230.063
Zero-point vibrational energy (Hartree): 0.086096
Internal energy at 0 K (Hartree): -489.878176
Internal energy at 298.15 K (Hartree): -489.869527
Enthalpy at 298.15 K (Hartree): -489.868583
Free energy at 298.15 K (Hartree): -489.913411
Heat capacity at 298.15 K (cal/mol K): 28.683
Atomization energy at 0 K (kcal/mol): -1335.6761243331
Atomization energy at 298.15 K (kcal/mol): -1341.8024947
Atomization enthalpy at 298.15 K (kcal/mol): -1348.913426688
Atomization free energy at 298.15 K (kcal/mol): -1247.5161299051