Molecule SMILES: CC(=O)Oc1ccno1
Rotational constants A, B, C (GHz): 4.94808, 1.01189, 0.97961
Dipole moment mu (Debye): 3.7672
Isotropic polarizability alpha (Bohr^3): 64.73
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1212.2895
Zero-point vibrational energy (Hartree): 0.099513
Internal energy at 0 K (Hartree): -473.844698
Internal energy at 298.15 K (Hartree): -473.836569
Enthalpy at 298.15 K (Hartree): -473.835625
Free energy at 298.15 K (Hartree): -473.879097
Heat capacity at 298.15 K (cal/mol K): 28.047
Atomization energy at 0 K (kcal/mol): -1463.2725493751
Atomization energy at 298.15 K (kcal/mol): -1470.614404675
Atomization enthalpy at 298.15 K (kcal/mol): -1478.318332668
Atomization free energy at 298.15 K (kcal/mol): -1368.2105834561