Molecule SMILES: CCCCCOC(C)C
Rotational constants A, B, C (GHz): 5.44075, 0.45086, 0.43084
Dipole moment mu (Debye): 0.8894
Isotropic polarizability alpha (Bohr^3): 95.03
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 2692.1826
Zero-point vibrational energy (Hartree): 0.249053
Internal energy at 0 K (Hartree): -390.704888
Internal energy at 298.15 K (Hartree): -390.692603
Enthalpy at 298.15 K (Hartree): -390.691659
Free energy at 298.15 K (Hartree): -390.744165
Heat capacity at 298.15 K (cal/mol K): 43.18
Atomization energy at 0 K (kcal/mol): -2422.949673471
Atomization energy at 298.15 K (kcal/mol): -2439.2366695661
Atomization enthalpy at 298.15 K (kcal/mol): -2454.649545624
Atomization free energy at 298.15 K (kcal/mol): -2244.8575991991