Molecule SMILES: CC1(O)C2C(=O)CC12C
Rotational constants A, B, C (GHz): 2.40819, 1.47512, 1.17503
Dipole moment mu (Debye): 2.8011
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1124.0282
Zero-point vibrational energy (Hartree): 0.156503
Internal energy at 0 K (Hartree): -423.023119
Internal energy at 298.15 K (Hartree): -423.013939
Enthalpy at 298.15 K (Hartree): -423.012995
Free energy at 298.15 K (Hartree): -423.056325
Heat capacity at 298.15 K (cal/mol K): 35.371
Atomization energy at 0 K (kcal/mol): -1859.8281169431
Atomization energy at 298.15 K (kcal/mol): -1870.9544790221
Atomization enthalpy at 298.15 K (kcal/mol): -1881.62338704
Atomization free energy at 298.15 K (kcal/mol): -1731.1542589481