Molecule SMILES: C1OC11CC2COCC12
Rotational constants A, B, C (GHz): 3.27136, 1.42852, 1.22748
Dipole moment mu (Debye): 1.0644
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1059.9176
Zero-point vibrational energy (Hartree): 0.160607
Internal energy at 0 K (Hartree): -422.996464
Internal energy at 298.15 K (Hartree): -422.989045
Enthalpy at 298.15 K (Hartree): -422.988101
Free energy at 298.15 K (Hartree): -423.028681
Heat capacity at 298.15 K (cal/mol K): 29.28
Atomization energy at 0 K (kcal/mol): -1843.1018645481
Atomization energy at 298.15 K (kcal/mol): -1855.333269976
Atomization enthalpy at 298.15 K (kcal/mol): -1866.002177994
Atomization free energy at 298.15 K (kcal/mol): -1713.8074001521