Molecule SMILES: CCCCOCC1CO1
Rotational constants A, B, C (GHz): 7.47912, 0.45723, 0.44616
Dipole moment mu (Debye): 2.3514
Isotropic polarizability alpha (Bohr^3): 84.8
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 2509.5915
Zero-point vibrational energy (Hartree): 0.203281
Internal energy at 0 K (Hartree): -425.397602
Internal energy at 298.15 K (Hartree): -425.386752
Enthalpy at 298.15 K (Hartree): -425.385808
Free energy at 298.15 K (Hartree): -425.435506
Heat capacity at 298.15 K (cal/mol K): 37.427
Atomization energy at 0 K (kcal/mol): -2094.1343299621
Atomization energy at 298.15 K (kcal/mol): -2107.766962987
Atomization enthalpy at 298.15 K (kcal/mol): -2120.807855025
Atomization free energy at 298.15 K (kcal/mol): -1941.666585705