Molecule SMILES: CC(C)OC1CCCO1
Rotational constants A, B, C (GHz): 3.43218, 0.99114, 0.8453
Dipole moment mu (Debye): 0.7114
Isotropic polarizability alpha (Bohr^3): 82.6
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1470.5737
Zero-point vibrational energy (Hartree): 0.205408
Internal energy at 0 K (Hartree): -425.446156
Internal energy at 298.15 K (Hartree): -425.436329
Enthalpy at 298.15 K (Hartree): -425.435385
Free energy at 298.15 K (Hartree): -425.481927
Heat capacity at 298.15 K (cal/mol K): 36.219
Atomization energy at 0 K (kcal/mol): -2124.602401948
Atomization energy at 298.15 K (kcal/mol): -2138.87697668
Atomization enthalpy at 298.15 K (kcal/mol): -2151.917868718
Atomization free energy at 298.15 K (kcal/mol): -1970.796180994