Molecule SMILES: CC1=CC(=O)C(O)C1=O
Rotational constants A, B, C (GHz): 2.57693, 1.55545, 1.00049
Dipole moment mu (Debye): 3.5963
Isotropic polarizability alpha (Bohr^3): 70.64
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): -0.0925
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 1123.9471
Zero-point vibrational energy (Hartree): 0.110868
Internal energy at 0 K (Hartree): -457.812157
Internal energy at 298.15 K (Hartree): -457.803558
Enthalpy at 298.15 K (Hartree): -457.802614
Free energy at 298.15 K (Hartree): -457.8458
Heat capacity at 298.15 K (cal/mol K): 30.757
Atomization energy at 0 K (kcal/mol): -1591.4569503501
Atomization energy at 298.15 K (kcal/mol): -1599.393056673
Atomization enthalpy at 298.15 K (kcal/mol): -1607.6899806711
Atomization free energy at 298.15 K (kcal/mol): -1489.54321366