Molecule SMILES: OC12CC3C(=O)C1C23O
Rotational constants A, B, C (GHz): 2.6526, 1.56124, 1.34029
Dipole moment mu (Debye): 1.5069
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 977.0136
Zero-point vibrational energy (Hartree): 0.11111
Internal energy at 0 K (Hartree): -457.713948
Internal energy at 298.15 K (Hartree): -457.706227
Enthalpy at 298.15 K (Hartree): -457.705283
Free energy at 298.15 K (Hartree): -457.745819
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1529.8299189691
Atomization energy at 298.15 K (kcal/mol): -1538.316978194
Atomization enthalpy at 298.15 K (kcal/mol): -1546.613902192
Atomization free energy at 298.15 K (kcal/mol): -1426.8042363311