Molecule SMILES: C1C2CC11CCCOC21
Rotational constants A, B, C (GHz): 3.00514, 1.69452, 1.37107
Dipole moment mu (Debye): 1.4033
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1015.1519
Zero-point vibrational energy (Hartree): 0.186228
Internal energy at 0 K (Hartree): -387.04722
Internal energy at 298.15 K (Hartree): -387.040358
Enthalpy at 298.15 K (Hartree): -387.039413
Free energy at 298.15 K (Hartree): -387.077991
Heat capacity at 298.15 K (cal/mol K): 29.548
Atomization energy at 0 K (kcal/mol): -2011.284944201
Atomization energy at 298.15 K (kcal/mol): -2025.6436051391
Atomization enthalpy at 298.15 K (kcal/mol): -2037.497877658
Atomization free energy at 298.15 K (kcal/mol): -1867.9681636911