Molecule SMILES: CC(=O)c1ccco1
Rotational constants A, B, C (GHz): 4.85879, 1.63199, 1.23091
Dipole moment mu (Debye): 3.1333
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 928.6493
Zero-point vibrational energy (Hartree): 0.107109
Internal energy at 0 K (Hartree): -382.595043
Internal energy at 298.15 K (Hartree): -382.58786
Enthalpy at 298.15 K (Hartree): -382.586916
Free energy at 298.15 K (Hartree): -382.626942
Heat capacity at 298.15 K (cal/mol K): 25.769
Atomization energy at 0 K (kcal/mol): -1495.739865035
Atomization energy at 298.15 K (kcal/mol): -1503.675971358
Atomization enthalpy at 298.15 K (kcal/mol): -1511.38052686
Atomization free energy at 298.15 K (kcal/mol): -1402.114894726