Molecule SMILES: CCC(C)(C)COC
Rotational constants A, B, C (GHz): 3.91061, 1.03545, 1.01914
Dipole moment mu (Debye): 0.9966
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1339.7471
Zero-point vibrational energy (Hartree): 0.220348
Internal energy at 0 K (Hartree): -351.407938
Internal energy at 298.15 K (Hartree): -351.397068
Enthalpy at 298.15 K (Hartree): -351.396124
Free energy at 298.15 K (Hartree): -351.443504
Heat capacity at 298.15 K (cal/mol K): 39.108
Atomization energy at 0 K (kcal/mol): -2140.8015467831
Atomization energy at 298.15 K (kcal/mol): -2155.3101823721
Atomization enthalpy at 298.15 K (kcal/mol): -2168.944697924
Atomization free energy at 298.15 K (kcal/mol): -1982.8788667891