Molecule SMILES: CC1(CCCC1)CCO
Rotational constants A, B, C (GHz): 3.30608, 0.85259, 0.83553
Dipole moment mu (Debye): 1.3482
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1548.9594
Zero-point vibrational energy (Hartree): 0.22941
Internal energy at 0 K (Hartree): -389.506696
Internal energy at 298.15 K (Hartree): -389.496366
Enthalpy at 298.15 K (Hartree): -389.495422
Free energy at 298.15 K (Hartree): -389.542145
Heat capacity at 298.15 K (cal/mol K): 38.743
Atomization energy at 0 K (kcal/mol): -2298.925029657
Atomization energy at 298.15 K (kcal/mol): -2314.6617003591
Atomization enthalpy at 298.15 K (kcal/mol): -2328.888584407
Atomization free energy at 298.15 K (kcal/mol): -2131.801812705