Molecule SMILES: c1(=O)[nH]nc(o1)O
Rotational constants A, B, C (GHz): 7.57669, 2.34137, 1.78864
Dipole moment mu (Debye): 3.6831
Isotropic polarizability alpha (Bohr^3): 40.61
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 612.4799
Zero-point vibrational energy (Hartree): 0.056089
Internal energy at 0 K (Hartree): -412.548009
Internal energy at 298.15 K (Hartree): -412.542359
Enthalpy at 298.15 K (Hartree): -412.541415
Free energy at 298.15 K (Hartree): -412.577533
Heat capacity at 298.15 K (cal/mol K): 19.952
Atomization energy at 0 K (kcal/mol): -936.53208214
Atomization energy at 298.15 K (kcal/mol): -940.984886004
Atomization enthalpy at 298.15 K (kcal/mol): -945.72508899
Atomization free energy at 298.15 K (kcal/mol): -876.4135823951