Molecule SMILES: CC(C)CCCCOC
Rotational constants A, B, C (GHz): 5.55055, 0.43399, 0.41521
Dipole moment mu (Debye): 1.0252
Isotropic polarizability alpha (Bohr^3): 94.87
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3335
Electronic spatial extent r2 (Bohr^2): 2742.6426
Zero-point vibrational energy (Hartree): 0.249433
Internal energy at 0 K (Hartree): -390.6961
Internal energy at 298.15 K (Hartree): -390.683865
Enthalpy at 298.15 K (Hartree): -390.682921
Free energy at 298.15 K (Hartree): -390.735017
Heat capacity at 298.15 K (cal/mol K): 42.86
Atomization energy at 0 K (kcal/mol): -2417.4351243791
Atomization energy at 298.15 K (kcal/mol): -2433.7534959241
Atomization enthalpy at 298.15 K (kcal/mol): -2449.166371982
Atomization free energy at 298.15 K (kcal/mol): -2239.117146867