Molecule SMILES: CCC(C)CC1CCO1
Rotational constants A, B, C (GHz): 3.64031, 0.71754, 0.70035
Dipole moment mu (Debye): 1.5156
Isotropic polarizability alpha (Bohr^3): 89.87
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1800.1502
Zero-point vibrational energy (Hartree): 0.228039
Internal energy at 0 K (Hartree): -389.483731
Internal energy at 298.15 K (Hartree): -389.47307
Enthalpy at 298.15 K (Hartree): -389.472125
Free energy at 298.15 K (Hartree): -389.520634
Heat capacity at 298.15 K (cal/mol K): 38.619
Atomization energy at 0 K (kcal/mol): -2284.514285472
Atomization energy at 298.15 K (kcal/mol): -2300.0432506951
Atomization enthalpy at 298.15 K (kcal/mol): -2314.269507234
Atomization free energy at 298.15 K (kcal/mol): -2118.303466606