Molecule SMILES: C1C2CC11COCOC21
Rotational constants A, B, C (GHz): 3.1729, 1.72656, 1.41577
Dipole moment mu (Debye): 1.7212
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0984
HOMO-LUMO gap (Hartree): 0.3529
Electronic spatial extent r2 (Bohr^2): 958.9934
Zero-point vibrational energy (Hartree): 0.162603
Internal energy at 0 K (Hartree): -422.966344
Internal energy at 298.15 K (Hartree): -422.959796
Enthalpy at 298.15 K (Hartree): -422.958852
Free energy at 298.15 K (Hartree): -422.99691
Heat capacity at 298.15 K (cal/mol K): 27.755
Atomization energy at 0 K (kcal/mol): -1824.2012934681
Atomization energy at 298.15 K (kcal/mol): -1836.979259235
Atomization enthalpy at 298.15 K (kcal/mol): -1847.648167253
Atomization free energy at 298.15 K (kcal/mol): -1693.8708117131