Molecule SMILES: CC1CCCCC(O)C1
Rotational constants A, B, C (GHz): 1.90233, 1.42291, 0.88779
Dipole moment mu (Debye): 1.4753
Isotropic polarizability alpha (Bohr^3): 88.41
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1403.8729
Zero-point vibrational energy (Hartree): 0.23076
Internal energy at 0 K (Hartree): -389.511676
Internal energy at 298.15 K (Hartree): -389.502051
Enthalpy at 298.15 K (Hartree): -389.501107
Free energy at 298.15 K (Hartree): -389.545607
Heat capacity at 298.15 K (cal/mol K): 37.828
Atomization energy at 0 K (kcal/mol): -2302.0500244771
Atomization energy at 298.15 K (kcal/mol): -2318.2290890241
Atomization enthalpy at 298.15 K (kcal/mol): -2332.455973072
Atomization free energy at 298.15 K (kcal/mol): -2133.9742488631