Molecule SMILES: CCC1OC(C)C1OC
Rotational constants A, B, C (GHz): 2.30771, 1.19218, 0.92349
Dipole moment mu (Debye): 2.1811
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1407.9884
Zero-point vibrational energy (Hartree): 0.203539
Internal energy at 0 K (Hartree): -425.409394
Internal energy at 298.15 K (Hartree): -425.398834
Enthalpy at 298.15 K (Hartree): -425.39789
Free energy at 298.15 K (Hartree): -425.445487
Heat capacity at 298.15 K (cal/mol K): 37.891
Atomization energy at 0 K (kcal/mol): -2101.5339160901
Atomization energy at 298.15 K (kcal/mol): -2115.3485267251
Atomization enthalpy at 298.15 K (kcal/mol): -2128.389418763
Atomization free energy at 298.15 K (kcal/mol): -1947.929753034