Molecule SMILES: CCC(C)COC
Rotational constants A, B, C (GHz): 6.26736, 1.16008, 1.04503
Dipole moment mu (Debye): 0.9803
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 1196.148
Zero-point vibrational energy (Hartree): 0.192734
Internal energy at 0 K (Hartree): -312.119596
Internal energy at 298.15 K (Hartree): -312.110095
Enthalpy at 298.15 K (Hartree): -312.109151
Free energy at 298.15 K (Hartree): -312.153779
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1864.055017567
Atomization energy at 298.15 K (kcal/mol): -1876.7564272361
Atomization enthalpy at 298.15 K (kcal/mol): -1888.612582282
Atomization free energy at 298.15 K (kcal/mol): -1727.762572803