Molecule SMILES: OCC(=O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.80556, 0.99153, 0.9734
Dipole moment mu (Debye): 3.2284
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1292.5914
Zero-point vibrational energy (Hartree): 0.158777
Internal energy at 0 K (Hartree): -423.008777
Internal energy at 298.15 K (Hartree): -423.000191
Enthalpy at 298.15 K (Hartree): -422.999247
Free energy at 298.15 K (Hartree): -423.042843
Heat capacity at 298.15 K (cal/mol K): 32.182
Atomization energy at 0 K (kcal/mol): -1850.8283828651
Atomization energy at 298.15 K (kcal/mol): -1862.32748529
Atomization enthalpy at 298.15 K (kcal/mol): -1872.9963933081
Atomization free energy at 298.15 K (kcal/mol): -1722.69418261