Molecule SMILES: CC1CCC1C1CCO1
Rotational constants A, B, C (GHz): 2.77426, 1.25379, 1.10975
Dipole moment mu (Debye): 1.5767
Isotropic polarizability alpha (Bohr^3): 85.26
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1244.4231
Zero-point vibrational energy (Hartree): 0.206484
Internal energy at 0 K (Hartree): -388.265553
Internal energy at 298.15 K (Hartree): -388.256494
Enthalpy at 298.15 K (Hartree): -388.25555
Free energy at 298.15 K (Hartree): -388.299595
Heat capacity at 298.15 K (cal/mol K): 34.405
Atomization energy at 0 K (kcal/mol): -2147.9482467841
Atomization energy at 298.15 K (kcal/mol): -2162.7053759371
Atomization enthalpy at 298.15 K (kcal/mol): -2175.746267975
Atomization free energy at 298.15 K (kcal/mol): -1993.3130864411