Molecule SMILES: CCCCCCOCC
Rotational constants A, B, C (GHz): 9.39296, 0.36503, 0.3576
Dipole moment mu (Debye): 0.9069
Isotropic polarizability alpha (Bohr^3): 95.69
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 3161.5593
Zero-point vibrational energy (Hartree): 0.249794
Internal energy at 0 K (Hartree): -390.701529
Internal energy at 298.15 K (Hartree): -390.689295
Enthalpy at 298.15 K (Hartree): -390.688351
Free energy at 298.15 K (Hartree): -390.740641
Heat capacity at 298.15 K (cal/mol K): 42.34
Atomization energy at 0 K (kcal/mol): -2420.8418707401
Atomization energy at 298.15 K (kcal/mol): -2437.1608697941
Atomization enthalpy at 298.15 K (kcal/mol): -2452.573745852
Atomization free energy at 298.15 K (kcal/mol): -2242.6462574831