Molecule SMILES: CC1(CCO)CCCO1
Rotational constants A, B, C (GHz): 2.67067, 1.00406, 0.93326
Dipole moment mu (Debye): 0.924
Isotropic polarizability alpha (Bohr^3): 81.62
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3182
Electronic spatial extent r2 (Bohr^2): 1414.2417
Zero-point vibrational energy (Hartree): 0.205272
Internal energy at 0 K (Hartree): -425.43571
Internal energy at 298.15 K (Hartree): -425.425657
Enthalpy at 298.15 K (Hartree): -425.424713
Free energy at 298.15 K (Hartree): -425.471192
Heat capacity at 298.15 K (cal/mol K): 37.227
Atomization energy at 0 K (kcal/mol): -2118.047442934
Atomization energy at 298.15 K (kcal/mol): -2132.180200632
Atomization enthalpy at 298.15 K (kcal/mol): -2145.22109267
Atomization free energy at 298.15 K (kcal/mol): -1964.059871879