Molecule SMILES: OCC1CCCCO1
Rotational constants A, B, C (GHz): 4.0495, 1.41484, 1.12285
Dipole moment mu (Debye): 2.6143
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1086.7798
Zero-point vibrational energy (Hartree): 0.179162
Internal energy at 0 K (Hartree): -386.15314
Internal energy at 298.15 K (Hartree): -386.145316
Enthalpy at 298.15 K (Hartree): -386.144372
Free energy at 298.15 K (Hartree): -386.185168
Heat capacity at 298.15 K (cal/mol K): 30.304
Atomization energy at 0 K (kcal/mol): -1844.9228956661
Atomization energy at 298.15 K (kcal/mol): -1857.788085184
Atomization enthalpy at 298.15 K (kcal/mol): -1869.050616716
Atomization free energy at 298.15 K (kcal/mol): -1711.265988702