Molecule SMILES: CCC1OCCCO1
Rotational constants A, B, C (GHz): 4.18744, 1.45453, 1.16074
Dipole moment mu (Debye): 1.5795
Isotropic polarizability alpha (Bohr^3): 71.56
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0938
HOMO-LUMO gap (Hartree): 0.3503
Electronic spatial extent r2 (Bohr^2): 1085.0671
Zero-point vibrational energy (Hartree): 0.178231
Internal energy at 0 K (Hartree): -386.156023
Internal energy at 298.15 K (Hartree): -386.148033
Enthalpy at 298.15 K (Hartree): -386.147088
Free energy at 298.15 K (Hartree): -386.188352
Heat capacity at 298.15 K (cal/mol K): 30.314
Atomization energy at 0 K (kcal/mol): -1846.7320041131
Atomization energy at 298.15 K (kcal/mol): -1859.493027137
Atomization enthalpy at 298.15 K (kcal/mol): -1870.75493116
Atomization free energy at 298.15 K (kcal/mol): -1713.263977358