Molecule SMILES: CC12C(O)CC1CC2=O
Rotational constants A, B, C (GHz): 2.02854, 1.61417, 1.59009
Dipole moment mu (Debye): 2.6469
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1028.1931
Zero-point vibrational energy (Hartree): 0.15747
Internal energy at 0 K (Hartree): -423.022412
Internal energy at 298.15 K (Hartree): -423.01347
Enthalpy at 298.15 K (Hartree): -423.012526
Free energy at 298.15 K (Hartree): -423.056154
Heat capacity at 298.15 K (cal/mol K): 33.636
Atomization energy at 0 K (kcal/mol): -1859.38446808
Atomization energy at 298.15 K (kcal/mol): -1870.660177301
Atomization enthalpy at 298.15 K (kcal/mol): -1881.329085319
Atomization free energy at 298.15 K (kcal/mol): -1731.046954909