Molecule SMILES: CC1CC1CC1CCO1
Rotational constants A, B, C (GHz): 4.26141, 0.75875, 0.71403
Dipole moment mu (Debye): 1.5241
Isotropic polarizability alpha (Bohr^3): 86.91
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3253
Electronic spatial extent r2 (Bohr^2): 1693.1841
Zero-point vibrational energy (Hartree): 0.205579
Internal energy at 0 K (Hartree): -388.262668
Internal energy at 298.15 K (Hartree): -388.252999
Enthalpy at 298.15 K (Hartree): -388.252055
Free energy at 298.15 K (Hartree): -388.298353
Heat capacity at 298.15 K (cal/mol K): 35.482
Atomization energy at 0 K (kcal/mol): -2146.1378833191
Atomization energy at 298.15 K (kcal/mol): -2160.5122319821
Atomization enthalpy at 298.15 K (kcal/mol): -2173.55312402
Atomization free energy at 298.15 K (kcal/mol): -1992.5337202631