Molecule SMILES: CCC1OCC(C)CO1
Rotational constants A, B, C (GHz): 3.22195, 1.07377, 0.95803
Dipole moment mu (Debye): 1.5032
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3385
Electronic spatial extent r2 (Bohr^2): 1373.3287
Zero-point vibrational energy (Hartree): 0.206055
Internal energy at 0 K (Hartree): -425.446124
Internal energy at 298.15 K (Hartree): -425.436672
Enthalpy at 298.15 K (Hartree): -425.435728
Free energy at 298.15 K (Hartree): -425.480255
Heat capacity at 298.15 K (cal/mol K): 35.868
Atomization energy at 0 K (kcal/mol): -2124.5823216601
Atomization energy at 298.15 K (kcal/mol): -2139.092212267
Atomization enthalpy at 298.15 K (kcal/mol): -2152.133104305
Atomization free energy at 298.15 K (kcal/mol): -1969.746985946