Molecule SMILES: CCOCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.56805, 0.78162, 0.75694
Dipole moment mu (Debye): 1.4639
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1604.9959
Zero-point vibrational energy (Hartree): 0.18082
Internal energy at 0 K (Hartree): -424.149875
Internal energy at 298.15 K (Hartree): -424.140581
Enthalpy at 298.15 K (Hartree): -424.139637
Free energy at 298.15 K (Hartree): -424.185398
Heat capacity at 298.15 K (cal/mol K): 33.898
Atomization energy at 0 K (kcal/mol): -1939.0260278331
Atomization energy at 298.15 K (kcal/mol): -1951.857959374
Atomization enthalpy at 298.15 K (kcal/mol): -1963.712859402
Atomization free energy at 298.15 K (kcal/mol): -1798.4351464191