Molecule SMILES: CC(=O)C1=CCC2OC12
Rotational constants A, B, C (GHz): 3.36336, 1.26405, 0.98326
Dipole moment mu (Debye): 2.7191
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1886
Electronic spatial extent r2 (Bohr^2): 1186.5687
Zero-point vibrational energy (Hartree): 0.13499
Internal energy at 0 K (Hartree): -421.836538
Internal energy at 298.15 K (Hartree): -421.828425
Enthalpy at 298.15 K (Hartree): -421.82748
Free energy at 298.15 K (Hartree): -421.869707
Heat capacity at 298.15 K (cal/mol K): 30.283
Atomization energy at 0 K (kcal/mol): -1743.0894801281
Atomization energy at 298.15 K (kcal/mol): -1753.1082888221
Atomization enthalpy at 298.15 K (kcal/mol): -1762.590577321
Atomization free energy at 298.15 K (kcal/mol): -1627.763366072