Molecule SMILES: CC1=CC(O)CC1=O
Rotational constants A, B, C (GHz): 3.47008, 1.6807, 1.20675
Dipole moment mu (Debye): 2.1256
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1917
Electronic spatial extent r2 (Bohr^2): 981.537
Zero-point vibrational energy (Hartree): 0.129802
Internal energy at 0 K (Hartree): -383.78111
Internal energy at 298.15 K (Hartree): -383.773082
Enthalpy at 298.15 K (Hartree): -383.772138
Free energy at 298.15 K (Hartree): -383.813938
Heat capacity at 298.15 K (cal/mol K): 29.135
Atomization energy at 0 K (kcal/mol): -1612.1559622241
Atomization energy at 298.15 K (kcal/mol): -1621.33892893
Atomization enthalpy at 298.15 K (kcal/mol): -1630.229476442
Atomization free energy at 298.15 K (kcal/mol): -1505.7429860041