Molecule SMILES: CCC1(O)COC1(C)C
Rotational constants A, B, C (GHz): 2.42203, 1.24871, 1.20074
Dipole moment mu (Debye): 2.2696
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1241.3345
Zero-point vibrational energy (Hartree): 0.202268
Internal energy at 0 K (Hartree): -425.421187
Internal energy at 298.15 K (Hartree): -425.410486
Enthalpy at 298.15 K (Hartree): -425.409542
Free energy at 298.15 K (Hartree): -425.456301
Heat capacity at 298.15 K (cal/mol K): 40.139
Atomization energy at 0 K (kcal/mol): -2108.934129727
Atomization energy at 298.15 K (kcal/mol): -2122.660261593
Atomization enthalpy at 298.15 K (kcal/mol): -2135.701153631
Atomization free energy at 298.15 K (kcal/mol): -1954.71563536