Molecule SMILES: CCC1OCCCC1O
Rotational constants A, B, C (GHz): 2.57258, 1.2746, 1.00345
Dipole moment mu (Debye): 1.7325
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3217
Electronic spatial extent r2 (Bohr^2): 1300.2201
Zero-point vibrational energy (Hartree): 0.206887
Internal energy at 0 K (Hartree): -425.445543
Internal energy at 298.15 K (Hartree): -425.436262
Enthalpy at 298.15 K (Hartree): -425.435318
Free energy at 298.15 K (Hartree): -425.479309
Heat capacity at 298.15 K (cal/mol K): 35.989
Atomization energy at 0 K (kcal/mol): -2124.2177389311
Atomization energy at 298.15 K (kcal/mol): -2138.834933577
Atomization enthalpy at 298.15 K (kcal/mol): -2151.875825615
Atomization free energy at 298.15 K (kcal/mol): -1969.153362432