Molecule SMILES: C1C2CCCC3OC3C12
Rotational constants A, B, C (GHz): 2.36981, 1.88309, 1.32442
Dipole moment mu (Debye): 1.6784
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1039.3971
Zero-point vibrational energy (Hartree): 0.185655
Internal energy at 0 K (Hartree): -387.069994
Internal energy at 298.15 K (Hartree): -387.062439
Enthalpy at 298.15 K (Hartree): -387.061495
Free energy at 298.15 K (Hartree): -387.101653
Heat capacity at 298.15 K (cal/mol K): 30.929
Atomization energy at 0 K (kcal/mol): -2025.5758341671
Atomization energy at 298.15 K (kcal/mol): -2039.4996313681
Atomization enthalpy at 298.15 K (kcal/mol): -2051.354531396
Atomization free energy at 298.15 K (kcal/mol): -1882.8162816491