Molecule SMILES: CCC(C)(CC)OC
Rotational constants A, B, C (GHz): 2.15753, 1.66484, 1.34397
Dipole moment mu (Debye): 1.0471
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1139.7971
Zero-point vibrational energy (Hartree): 0.220584
Internal energy at 0 K (Hartree): -351.408853
Internal energy at 298.15 K (Hartree): -351.398121
Enthalpy at 298.15 K (Hartree): -351.397176
Free energy at 298.15 K (Hartree): -351.443925
Heat capacity at 298.15 K (cal/mol K): 39.293
Atomization energy at 0 K (kcal/mol): -2141.3757175181
Atomization energy at 298.15 K (kcal/mol): -2155.9709493491
Atomization enthalpy at 298.15 K (kcal/mol): -2169.604837392
Atomization free energy at 298.15 K (kcal/mol): -1983.143048078