Molecule SMILES: CC(C)OCCC1CO1
Rotational constants A, B, C (GHz): 4.77771, 0.58417, 0.54505
Dipole moment mu (Debye): 1.2321
Isotropic polarizability alpha (Bohr^3): 84.03
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.3361
Electronic spatial extent r2 (Bohr^2): 2087.2541
Zero-point vibrational energy (Hartree): 0.202773
Internal energy at 0 K (Hartree): -425.403483
Internal energy at 298.15 K (Hartree): -425.392618
Enthalpy at 298.15 K (Hartree): -425.391674
Free energy at 298.15 K (Hartree): -425.441481
Heat capacity at 298.15 K (cal/mol K): 38.223
Atomization energy at 0 K (kcal/mol): -2097.8247103911
Atomization energy at 298.15 K (kcal/mol): -2111.4479307811
Atomization enthalpy at 298.15 K (kcal/mol): -2124.488822819
Atomization free energy at 298.15 K (kcal/mol): -1945.41595198