Molecule SMILES: CCC1COC(CC)O1
Rotational constants A, B, C (GHz): 3.70871, 0.88505, 0.75792
Dipole moment mu (Debye): 1.0642
Isotropic polarizability alpha (Bohr^3): 82.87
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3412
Electronic spatial extent r2 (Bohr^2): 1605.5827
Zero-point vibrational energy (Hartree): 0.204985
Internal energy at 0 K (Hartree): -425.446362
Internal energy at 298.15 K (Hartree): -425.436199
Enthalpy at 298.15 K (Hartree): -425.435255
Free energy at 298.15 K (Hartree): -425.482466
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -2124.7316688021
Atomization energy at 298.15 K (kcal/mol): -2138.79540051
Atomization enthalpy at 298.15 K (kcal/mol): -2151.836292548
Atomization free energy at 298.15 K (kcal/mol): -1971.134408345