Molecule SMILES: CC1CC2C(O)C2C1C
Rotational constants A, B, C (GHz): 2.03071, 1.64493, 1.44722
Dipole moment mu (Debye): 1.3959
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1104.8834
Zero-point vibrational energy (Hartree): 0.206821
Internal energy at 0 K (Hartree): -388.288209
Internal energy at 298.15 K (Hartree): -388.279082
Enthalpy at 298.15 K (Hartree): -388.278138
Free energy at 298.15 K (Hartree): -388.321367
Heat capacity at 298.15 K (cal/mol K): 36.162
Atomization energy at 0 K (kcal/mol): -2162.165090688
Atomization energy at 298.15 K (kcal/mol): -2176.8795492291
Atomization enthalpy at 298.15 K (kcal/mol): -2189.920441267
Atomization free energy at 298.15 K (kcal/mol): -2006.9752123891