Molecule SMILES: C1CC2(C1)OC1COC21
Rotational constants A, B, C (GHz): 3.64688, 1.37969, 1.23448
Dipole moment mu (Debye): 1.0458
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1069.966
Zero-point vibrational energy (Hartree): 0.160003
Internal energy at 0 K (Hartree): -422.973185
Internal energy at 298.15 K (Hartree): -422.965739
Enthalpy at 298.15 K (Hartree): -422.964795
Free energy at 298.15 K (Hartree): -423.00521
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1828.4940825371
Atomization energy at 298.15 K (kcal/mol): -1840.708545222
Atomization enthalpy at 298.15 K (kcal/mol): -1851.37745324
Atomization free energy at 298.15 K (kcal/mol): -1699.079136413