Molecule SMILES: CC(=O)c1c(nco1)O
Rotational constants A, B, C (GHz): 2.82631, 1.59558, 1.0263
Dipole moment mu (Debye): 3.4183
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1076.8402
Zero-point vibrational energy (Hartree): 0.100916
Internal energy at 0 K (Hartree): -473.887631
Internal energy at 298.15 K (Hartree): -473.879782
Enthalpy at 298.15 K (Hartree): -473.878838
Free energy at 298.15 K (Hartree): -473.920889
Heat capacity at 298.15 K (cal/mol K): 27.901
Atomization energy at 0 K (kcal/mol): -1490.2133932721
Atomization energy at 298.15 K (kcal/mol): -1497.730951092
Atomization enthalpy at 298.15 K (kcal/mol): -1505.434879085
Atomization free energy at 298.15 K (kcal/mol): -1394.4354395841