Molecule SMILES: CC1OC(C)C2(CC2)O1
Rotational constants A, B, C (GHz): 2.47293, 1.49585, 1.11804
Dipole moment mu (Debye): 0.9091
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1185.4702
Zero-point vibrational energy (Hartree): 0.181291
Internal energy at 0 K (Hartree): -424.22702
Internal energy at 298.15 K (Hartree): -424.217952
Enthalpy at 298.15 K (Hartree): -424.217008
Free energy at 298.15 K (Hartree): -424.260942
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1987.4352096381
Atomization energy at 298.15 K (kcal/mol): -2000.4089582131
Atomization enthalpy at 298.15 K (kcal/mol): -2012.263858241
Atomization free energy at 298.15 K (kcal/mol): -1845.8396863151