Molecule SMILES: CC1(C)CC2OC1C2O
Rotational constants A, B, C (GHz): 2.93319, 1.37734, 1.25547
Dipole moment mu (Debye): 1.5243
Isotropic polarizability alpha (Bohr^3): 77.17
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3352
Electronic spatial extent r2 (Bohr^2): 1113.743
Zero-point vibrational energy (Hartree): 0.182493
Internal energy at 0 K (Hartree): -424.208308
Internal energy at 298.15 K (Hartree): -424.199831
Enthalpy at 298.15 K (Hartree): -424.198887
Free energy at 298.15 K (Hartree): -424.240572
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -1975.6932612301
Atomization energy at 298.15 K (kcal/mol): -1989.0378676241
Atomization enthalpy at 298.15 K (kcal/mol): -2000.8927676521
Atomization free energy at 298.15 K (kcal/mol): -1833.057327985