Molecule SMILES: COC1(C)C(C)OC1=O
Rotational constants A, B, C (GHz): 1.9513, 1.62429, 1.27999
Dipole moment mu (Debye): 3.373
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1120.0538
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -460.186321
Internal energy at 298.15 K (Hartree): -460.176471
Enthalpy at 298.15 K (Hartree): -460.175527
Free energy at 298.15 K (Hartree): -460.220933
Heat capacity at 298.15 K (cal/mol K): 35.189
Atomization energy at 0 K (kcal/mol): -1825.5629879981
Atomization energy at 298.15 K (kcal/mol): -1836.2682915381
Atomization enthalpy at 298.15 K (kcal/mol): -1846.937199556
Atomization free energy at 298.15 K (kcal/mol): -1697.515383985