Molecule SMILES: C1CC1C1CCCCO1
Rotational constants A, B, C (GHz): 3.60342, 1.03728, 0.8671
Dipole moment mu (Debye): 1.1116
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0914
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1413.668
Zero-point vibrational energy (Hartree): 0.207875
Internal energy at 0 K (Hartree): -388.29363
Internal energy at 298.15 K (Hartree): -388.28507
Enthalpy at 298.15 K (Hartree): -388.284125
Free energy at 298.15 K (Hartree): -388.327039
Heat capacity at 298.15 K (cal/mol K): 33.752
Atomization energy at 0 K (kcal/mol): -2165.5668169771
Atomization energy at 298.15 K (kcal/mol): -2180.6370731211
Atomization enthalpy at 298.15 K (kcal/mol): -2193.67733765
Atomization free energy at 298.15 K (kcal/mol): -2010.5344434371