Molecule SMILES: CC1(C)C2C1C(O)C2O
Rotational constants A, B, C (GHz): 2.96194, 1.15232, 1.08878
Dipole moment mu (Debye): 1.4336
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0616
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1241.9583
Zero-point vibrational energy (Hartree): 0.18119
Internal energy at 0 K (Hartree): -424.193942
Internal energy at 298.15 K (Hartree): -424.184577
Enthalpy at 298.15 K (Hartree): -424.183633
Free energy at 298.15 K (Hartree): -424.227253
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1966.6784669361
Atomization energy at 298.15 K (kcal/mol): -1979.4658453381
Atomization enthalpy at 298.15 K (kcal/mol): -1991.320745366
Atomization free energy at 298.15 K (kcal/mol): -1824.6995356141