Molecule SMILES: COCC12CC(C1)CO2
Rotational constants A, B, C (GHz): 4.15584, 1.01569, 0.94914
Dipole moment mu (Debye): 0.6861
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1333.4648
Zero-point vibrational energy (Hartree): 0.182901
Internal energy at 0 K (Hartree): -424.193686
Internal energy at 298.15 K (Hartree): -424.185129
Enthalpy at 298.15 K (Hartree): -424.184185
Free energy at 298.15 K (Hartree): -424.227368
Heat capacity at 298.15 K (cal/mol K): 32.531
Atomization energy at 0 K (kcal/mol): -1966.5178246321
Atomization energy at 298.15 K (kcal/mol): -1979.8122303061
Atomization enthalpy at 298.15 K (kcal/mol): -1991.667130334
Atomization free energy at 298.15 K (kcal/mol): -1824.771699149