Molecule SMILES: OCC1=CC(O)CC1=O
Rotational constants A, B, C (GHz): 2.27811, 1.29942, 0.86671
Dipole moment mu (Debye): 1.9048
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1291.9194
Zero-point vibrational energy (Hartree): 0.134786
Internal energy at 0 K (Hartree): -458.988296
Internal energy at 298.15 K (Hartree): -458.979203
Enthalpy at 298.15 K (Hartree): -458.978259
Free energy at 298.15 K (Hartree): -459.022928
Heat capacity at 298.15 K (cal/mol K): 32.708
Atomization energy at 0 K (kcal/mol): -1701.6431381871
Atomization energy at 298.15 K (kcal/mol): -1711.046360552
Atomization enthalpy at 298.15 K (kcal/mol): -1720.52927656
Atomization free energy at 298.15 K (kcal/mol): -1586.9790461261