Molecule SMILES: C1C2C3C4C3C1OCC24
Rotational constants A, B, C (GHz): 2.7882, 2.17293, 1.99041
Dipole moment mu (Debye): 1.6137
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0898
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 825.6269
Zero-point vibrational energy (Hartree): 0.164154
Internal energy at 0 K (Hartree): -385.873249
Internal energy at 298.15 K (Hartree): -385.867456
Enthalpy at 298.15 K (Hartree): -385.866512
Free energy at 298.15 K (Hartree): -385.902943
Heat capacity at 298.15 K (cal/mol K): 25.973
Atomization energy at 0 K (kcal/mol): -1902.4591958761
Atomization energy at 298.15 K (kcal/mol): -1915.7115584471
Atomization enthalpy at 298.15 K (kcal/mol): -1926.380466465
Atomization free energy at 298.15 K (kcal/mol): -1771.8375499451