Molecule SMILES: CC(O)C1CC2CC12
Rotational constants A, B, C (GHz): 3.80713, 1.49861, 1.24099
Dipole moment mu (Debye): 1.5643
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 1040.3241
Zero-point vibrational energy (Hartree): 0.176812
Internal energy at 0 K (Hartree): -348.973636
Internal energy at 298.15 K (Hartree): -348.965352
Enthalpy at 298.15 K (Hartree): -348.964408
Free energy at 298.15 K (Hartree): -349.006178
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1868.958372893
Atomization energy at 298.15 K (kcal/mol): -1881.53553578
Atomization enthalpy at 298.15 K (kcal/mol): -1892.798067312
Atomization free energy at 298.15 K (kcal/mol): -1735.880029227