Molecule SMILES: CC(C=O)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.27142, 1.07583, 0.97571
Dipole moment mu (Debye): 2.6097
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1251.9094
Zero-point vibrational energy (Hartree): 0.13506
Internal energy at 0 K (Hartree): -421.866752
Internal energy at 298.15 K (Hartree): -421.858101
Enthalpy at 298.15 K (Hartree): -421.857156
Free energy at 298.15 K (Hartree): -421.901311
Heat capacity at 298.15 K (cal/mol K): 30.908
Atomization energy at 0 K (kcal/mol): -1762.0490370541
Atomization energy at 298.15 K (kcal/mol): -1771.730245906
Atomization enthalpy at 298.15 K (kcal/mol): -1781.212534405
Atomization free energy at 298.15 K (kcal/mol): -1647.5951605081