Molecule SMILES: COC1(CC1O)C(C)C
Rotational constants A, B, C (GHz): 2.16599, 1.27276, 1.11623
Dipole moment mu (Debye): 2.1692
Isotropic polarizability alpha (Bohr^3): 82.12
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1284.4591
Zero-point vibrational energy (Hartree): 0.202226
Internal energy at 0 K (Hartree): -425.395772
Internal energy at 298.15 K (Hartree): -425.384888
Enthalpy at 298.15 K (Hartree): -425.383944
Free energy at 298.15 K (Hartree): -425.431124
Heat capacity at 298.15 K (cal/mol K): 40.397
Atomization energy at 0 K (kcal/mol): -2092.9859884921
Atomization energy at 298.15 K (kcal/mol): -2106.597286211
Atomization enthalpy at 298.15 K (kcal/mol): -2119.638178249
Atomization free energy at 298.15 K (kcal/mol): -1938.916841267