Molecule SMILES: CCOC1CCC(C)O1
Rotational constants A, B, C (GHz): 3.10907, 1.03927, 0.91733
Dipole moment mu (Debye): 0.5424
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3366
Electronic spatial extent r2 (Bohr^2): 1416.8258
Zero-point vibrational energy (Hartree): 0.205612
Internal energy at 0 K (Hartree): -425.445408
Internal energy at 298.15 K (Hartree): -425.435576
Enthalpy at 298.15 K (Hartree): -425.434632
Free energy at 298.15 K (Hartree): -425.481
Heat capacity at 298.15 K (cal/mol K): 36.264
Atomization energy at 0 K (kcal/mol): -2124.1330252161
Atomization energy at 298.15 K (kcal/mol): -2138.4044624031
Atomization enthalpy at 298.15 K (kcal/mol): -2151.445354441
Atomization free energy at 298.15 K (kcal/mol): -1970.2144801511