Molecule SMILES: CC1OCCCC1O
Rotational constants A, B, C (GHz): 2.87408, 2.02933, 1.48616
Dipole moment mu (Debye): 1.7644
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0774
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 931.5497
Zero-point vibrational energy (Hartree): 0.178609
Internal energy at 0 K (Hartree): -386.156972
Internal energy at 298.15 K (Hartree): -386.149114
Enthalpy at 298.15 K (Hartree): -386.148169
Free energy at 298.15 K (Hartree): -386.188593
Heat capacity at 298.15 K (cal/mol K): 30.996
Atomization energy at 0 K (kcal/mol): -1847.3275101541
Atomization energy at 298.15 K (kcal/mol): -1860.171364366
Atomization enthalpy at 298.15 K (kcal/mol): -1871.433268389
Atomization free energy at 298.15 K (kcal/mol): -1713.415207027