Molecule SMILES: CCOC(C)CC
Rotational constants A, B, C (GHz): 3.43194, 1.63212, 1.19581
Dipole moment mu (Debye): 0.9463
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 1080.5854
Zero-point vibrational energy (Hartree): 0.192354
Internal energy at 0 K (Hartree): -312.128429
Internal energy at 298.15 K (Hartree): -312.118892
Enthalpy at 298.15 K (Hartree): -312.117948
Free energy at 298.15 K (Hartree): -312.162923
Heat capacity at 298.15 K (cal/mol K): 33.462
Atomization energy at 0 K (kcal/mol): -1869.597804564
Atomization energy at 298.15 K (kcal/mol): -1882.276623909
Atomization enthalpy at 298.15 K (kcal/mol): -1894.132778955
Atomization free energy at 298.15 K (kcal/mol): -1733.500515099