Molecule SMILES: COC(C)C1(O)CC1
Rotational constants A, B, C (GHz): 3.08152, 1.58297, 1.24819
Dipole moment mu (Debye): 1.574
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1055.7758
Zero-point vibrational energy (Hartree): 0.174283
Internal energy at 0 K (Hartree): -386.114581
Internal energy at 298.15 K (Hartree): -386.105111
Enthalpy at 298.15 K (Hartree): -386.104166
Free energy at 298.15 K (Hartree): -386.148534
Heat capacity at 298.15 K (cal/mol K): 34.848
Atomization energy at 0 K (kcal/mol): -1820.726776135
Atomization energy at 298.15 K (kcal/mol): -1832.559085839
Atomization enthalpy at 298.15 K (kcal/mol): -1843.820989862
Atomization free energy at 298.15 K (kcal/mol): -1688.277823996