Molecule SMILES: C1OC11C2C3CC2C13
Rotational constants A, B, C (GHz): 6.26193, 1.6943, 1.62381
Dipole moment mu (Debye): 1.8271
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.1017
HOMO-LUMO gap (Hartree): 0.3565
Electronic spatial extent r2 (Bohr^2): 820.2544
Zero-point vibrational energy (Hartree): 0.13128
Internal energy at 0 K (Hartree): -346.497821
Internal energy at 298.15 K (Hartree): -346.49189
Enthalpy at 298.15 K (Hartree): -346.490945
Free energy at 298.15 K (Hartree): -346.527607
Heat capacity at 298.15 K (cal/mol K): 24.271
Atomization energy at 0 K (kcal/mol): -1571.065417886
Atomization energy at 298.15 K (kcal/mol): -1581.564898474
Atomization enthalpy at 298.15 K (kcal/mol): -1590.454818477
Atomization free energy at 298.15 K (kcal/mol): -1462.99958296