Molecule SMILES: CC1(OC2CC2O1)C=O
Rotational constants A, B, C (GHz): 3.51968, 1.30014, 1.23001
Dipole moment mu (Debye): 3.0702
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.202
Electronic spatial extent r2 (Bohr^2): 1063.5316
Zero-point vibrational energy (Hartree): 0.133284
Internal energy at 0 K (Hartree): -458.948687
Internal energy at 298.15 K (Hartree): -458.940299
Enthalpy at 298.15 K (Hartree): -458.939355
Free energy at 298.15 K (Hartree): -458.981973
Heat capacity at 298.15 K (cal/mol K): 31.201
Atomization energy at 0 K (kcal/mol): -1676.7881342061
Atomization energy at 298.15 K (kcal/mol): -1686.633750416
Atomization enthalpy at 298.15 K (kcal/mol): -1696.116666424
Atomization free energy at 298.15 K (kcal/mol): -1561.279415031