Molecule SMILES: CC1(O)CC2CC(C2)C1
Rotational constants A, B, C (GHz): 2.79249, 1.40214, 1.39529
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 84.41
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1102.7721
Zero-point vibrational energy (Hartree): 0.20783
Internal energy at 0 K (Hartree): -388.296572
Internal energy at 298.15 K (Hartree): -388.288351
Enthalpy at 298.15 K (Hartree): -388.287407
Free energy at 298.15 K (Hartree): -388.328505
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -2167.4129484551
Atomization energy at 298.15 K (kcal/mol): -2182.69593015
Atomization enthalpy at 298.15 K (kcal/mol): -2195.736822188
Atomization free energy at 298.15 K (kcal/mol): -2011.454371631