Molecule SMILES: OCC1CCCCC1O
Rotational constants A, B, C (GHz): 2.45257, 1.22283, 0.9476
Dipole moment mu (Debye): 0.5175
Isotropic polarizability alpha (Bohr^3): 81.03
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1326.0003
Zero-point vibrational energy (Hartree): 0.207046
Internal energy at 0 K (Hartree): -425.44303
Internal energy at 298.15 K (Hartree): -425.433511
Enthalpy at 298.15 K (Hartree): -425.432567
Free energy at 298.15 K (Hartree): -425.476983
Heat capacity at 298.15 K (cal/mol K): 36.671
Atomization energy at 0 K (kcal/mol): -2122.6408088141
Atomization energy at 298.15 K (kcal/mol): -2137.1086563181
Atomization enthalpy at 298.15 K (kcal/mol): -2150.149548356
Atomization free energy at 298.15 K (kcal/mol): -1967.6937764981