Molecule SMILES: CC1(O)CC11OC2CC12
Rotational constants A, B, C (GHz): 2.99235, 1.37254, 1.26237
Dipole moment mu (Debye): 1.2327
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2947
Electronic spatial extent r2 (Bohr^2): 1090.6674
Zero-point vibrational energy (Hartree): 0.156877
Internal energy at 0 K (Hartree): -422.960179
Internal energy at 298.15 K (Hartree): -422.951564
Enthalpy at 298.15 K (Hartree): -422.95062
Free energy at 298.15 K (Hartree): -422.992944
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1820.332700483
Atomization energy at 298.15 K (kcal/mol): -1831.8136051471
Atomization enthalpy at 298.15 K (kcal/mol): -1842.482513165
Atomization free energy at 298.15 K (kcal/mol): -1691.382111019