Molecule SMILES: CC1OC1C1(O)CC1C
Rotational constants A, B, C (GHz): 2.94109, 1.12932, 1.00942
Dipole moment mu (Debye): 1.5496
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1301.9949
Zero-point vibrational energy (Hartree): 0.180198
Internal energy at 0 K (Hartree): -424.196372
Internal energy at 298.15 K (Hartree): -424.18669
Enthalpy at 298.15 K (Hartree): -424.185746
Free energy at 298.15 K (Hartree): -424.23062
Heat capacity at 298.15 K (cal/mol K): 36.826
Atomization energy at 0 K (kcal/mol): -1968.2033138061
Atomization energy at 298.15 K (kcal/mol): -1980.791771855
Atomization enthalpy at 298.15 K (kcal/mol): -1992.646671883
Atomization free energy at 298.15 K (kcal/mol): -1826.812358417