Molecule SMILES: CC1(C)CCC1CCO
Rotational constants A, B, C (GHz): 2.80472, 0.84983, 0.78258
Dipole moment mu (Debye): 1.2953
Isotropic polarizability alpha (Bohr^3): 89.2
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1624.0292
Zero-point vibrational energy (Hartree): 0.227402
Internal energy at 0 K (Hartree): -389.486075
Internal energy at 298.15 K (Hartree): -389.475322
Enthalpy at 298.15 K (Hartree): -389.474377
Free energy at 298.15 K (Hartree): -389.521826
Heat capacity at 298.15 K (cal/mol K): 40.286
Atomization energy at 0 K (kcal/mol): -2285.9851665681
Atomization energy at 298.15 K (kcal/mol): -2301.4564009631
Atomization enthalpy at 298.15 K (kcal/mol): -2315.682657502
Atomization free energy at 298.15 K (kcal/mol): -2119.051457334