Molecule SMILES: COC12CC(C)(C1)OC2
Rotational constants A, B, C (GHz): 3.69102, 1.19317, 1.11359
Dipole moment mu (Debye): 1.3194
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1198.0534
Zero-point vibrational energy (Hartree): 0.181731
Internal energy at 0 K (Hartree): -424.202492
Internal energy at 298.15 K (Hartree): -424.193691
Enthalpy at 298.15 K (Hartree): -424.192746
Free energy at 298.15 K (Hartree): -424.235658
Heat capacity at 298.15 K (cal/mol K): 34.21
Atomization energy at 0 K (kcal/mol): -1972.0436688861
Atomization energy at 298.15 K (kcal/mol): -1985.184962364
Atomization enthalpy at 298.15 K (kcal/mol): -1997.039234883
Atomization free energy at 298.15 K (kcal/mol): -1829.973748759