Molecule SMILES: OC12CC1(O)C1(CC1)C2
Rotational constants A, B, C (GHz): 2.74503, 1.43249, 1.21885
Dipole moment mu (Debye): 1.3105
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1096.0683
Zero-point vibrational energy (Hartree): 0.157754
Internal energy at 0 K (Hartree): -422.97154
Internal energy at 298.15 K (Hartree): -422.962865
Enthalpy at 298.15 K (Hartree): -422.961921
Free energy at 298.15 K (Hartree): -423.004237
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1827.4618302321
Atomization energy at 298.15 K (kcal/mol): -1838.9050843561
Atomization enthalpy at 298.15 K (kcal/mol): -1849.573992374
Atomization free energy at 298.15 K (kcal/mol): -1698.468570156