Molecule SMILES: CC1(O)C2CC2C1O
Rotational constants A, B, C (GHz): 2.6516, 2.13731, 1.77017
Dipole moment mu (Debye): 1.3948
Isotropic polarizability alpha (Bohr^3): 67.08
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 850.7428
Zero-point vibrational energy (Hartree): 0.152425
Internal energy at 0 K (Hartree): -384.90716
Internal energy at 298.15 K (Hartree): -384.899012
Enthalpy at 298.15 K (Hartree): -384.898068
Free energy at 298.15 K (Hartree): -384.938893
Heat capacity at 298.15 K (cal/mol K): 31.767
Atomization energy at 0 K (kcal/mol): -1690.91085176
Atomization energy at 298.15 K (kcal/mol): -1701.795622874
Atomization enthalpy at 298.15 K (kcal/mol): -1711.872162396
Atomization free energy at 298.15 K (kcal/mol): -1570.439791413