Molecule SMILES: Cc1c(cno1)OC=O
Rotational constants A, B, C (GHz): 3.28158, 1.1239, 0.87044
Dipole moment mu (Debye): 1.5137
Isotropic polarizability alpha (Bohr^3): 66.08
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1244.9258
Zero-point vibrational energy (Hartree): 0.099336
Internal energy at 0 K (Hartree): -473.834237
Internal energy at 298.15 K (Hartree): -473.82593
Enthalpy at 298.15 K (Hartree): -473.824986
Free energy at 298.15 K (Hartree): -473.868593
Heat capacity at 298.15 K (cal/mol K): 28.418
Atomization energy at 0 K (kcal/mol): -1456.7081777261
Atomization energy at 298.15 K (kcal/mol): -1463.938336424
Atomization enthalpy at 298.15 K (kcal/mol): -1471.642264417
Atomization free energy at 298.15 K (kcal/mol): -1361.61922892