Molecule SMILES: CCC(C)OC(C)C
Rotational constants A, B, C (GHz): 2.60461, 1.29502, 1.0344
Dipole moment mu (Debye): 0.9905
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1306.1697
Zero-point vibrational energy (Hartree): 0.220166
Internal energy at 0 K (Hartree): -351.420189
Internal energy at 298.15 K (Hartree): -351.409388
Enthalpy at 298.15 K (Hartree): -351.408443
Free energy at 298.15 K (Hartree): -351.456014
Heat capacity at 298.15 K (cal/mol K): 39.115
Atomization energy at 0 K (kcal/mol): -2148.489159542
Atomization energy at 298.15 K (kcal/mol): -2163.041093252
Atomization enthalpy at 298.15 K (kcal/mol): -2176.674981295
Atomization free energy at 298.15 K (kcal/mol): -1990.729004379