Molecule SMILES: CCC1OC(C)C(C)O1
Rotational constants A, B, C (GHz): 2.73203, 1.13588, 0.92828
Dipole moment mu (Debye): 1.0686
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1398.0798
Zero-point vibrational energy (Hartree): 0.204536
Internal energy at 0 K (Hartree): -425.450906
Internal energy at 298.15 K (Hartree): -425.440868
Enthalpy at 298.15 K (Hartree): -425.439924
Free energy at 298.15 K (Hartree): -425.4861
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -2127.583069698
Atomization energy at 298.15 K (kcal/mol): -2141.7252400311
Atomization enthalpy at 298.15 K (kcal/mol): -2154.766132069
Atomization free energy at 298.15 K (kcal/mol): -1973.4147760511