Molecule SMILES: CCCCC(C)COC
Rotational constants A, B, C (GHz): 4.96784, 0.49451, 0.46785
Dipole moment mu (Debye): 0.9742
Isotropic polarizability alpha (Bohr^3): 94.73
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3368
Electronic spatial extent r2 (Bohr^2): 2479.393
Zero-point vibrational energy (Hartree): 0.249641
Internal energy at 0 K (Hartree): -390.696382
Internal energy at 298.15 K (Hartree): -390.684206
Enthalpy at 298.15 K (Hartree): -390.683261
Free energy at 298.15 K (Hartree): -390.734817
Heat capacity at 298.15 K (cal/mol K): 42.833
Atomization energy at 0 K (kcal/mol): -2417.6120819171
Atomization energy at 298.15 K (kcal/mol): -2433.9674764931
Atomization enthalpy at 298.15 K (kcal/mol): -2449.379725042
Atomization free energy at 298.15 K (kcal/mol): -2238.9916450671