Molecule SMILES: CC1(CC2(C1)COC2)O
Rotational constants A, B, C (GHz): 3.69418, 1.05207, 0.95951
Dipole moment mu (Debye): 2.2759
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1292.1903
Zero-point vibrational energy (Hartree): 0.180877
Internal energy at 0 K (Hartree): -424.195052
Internal energy at 298.15 K (Hartree): -424.185869
Enthalpy at 298.15 K (Hartree): -424.184924
Free energy at 298.15 K (Hartree): -424.229208
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1967.375001926
Atomization energy at 298.15 K (kcal/mol): -1980.2765869661
Atomization enthalpy at 298.15 K (kcal/mol): -1992.130859485
Atomization free energy at 298.15 K (kcal/mol): -1825.9263157091