Molecule SMILES: CC(=O)c1nc(co1)O
Rotational constants A, B, C (GHz): 4.25128, 1.09822, 0.87748
Dipole moment mu (Debye): 2.7918
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0687
HOMO-LUMO gap (Hartree): 0.1688
Electronic spatial extent r2 (Bohr^2): 1235.133
Zero-point vibrational energy (Hartree): 0.099935
Internal energy at 0 K (Hartree): -473.87232
Internal energy at 298.15 K (Hartree): -473.864178
Enthalpy at 298.15 K (Hartree): -473.863233
Free energy at 298.15 K (Hartree): -473.905614
Heat capacity at 298.15 K (cal/mol K): 29.225
Atomization energy at 0 K (kcal/mol): -1480.6056029731
Atomization energy at 298.15 K (kcal/mol): -1487.939300656
Atomization enthalpy at 298.15 K (kcal/mol): -1495.64260114
Atomization free energy at 298.15 K (kcal/mol): -1384.8502396091