Molecule SMILES: OC12CC1CC2OC=O
Rotational constants A, B, C (GHz): 3.24052, 1.02853, 0.90878
Dipole moment mu (Debye): 3.1839
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1292.9911
Zero-point vibrational energy (Hartree): 0.134323
Internal energy at 0 K (Hartree): -458.949224
Internal energy at 298.15 K (Hartree): -458.940629
Enthalpy at 298.15 K (Hartree): -458.939685
Free energy at 298.15 K (Hartree): -458.983407
Heat capacity at 298.15 K (cal/mol K): 31.448
Atomization energy at 0 K (kcal/mol): -1677.1251065391
Atomization energy at 298.15 K (kcal/mol): -1686.8408283861
Atomization enthalpy at 298.15 K (kcal/mol): -1696.323744394
Atomization free energy at 298.15 K (kcal/mol): -1562.179262937